Related Searches: 9H-Purin-6-amine,9-b-D-arabinofuranosyl-2-fluoro-, a-D-glucopyranosyl-(1->4), D(+)-10-Camphorsulfonic acid, beta-D-mannopyranosyl-(1- 4)-beta-D-glucopyranosyl, b-D-Glucopyranoside, View all

9(10H)-Anthracenone,10-b-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-, (10S)-(CAS No. 1415-73-2)

9(10H)-Anthracenone,10-b-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-, (10S)- C21H22O9 (cas 1415-73-2) Molecular Structure

1415-73-2 Structure

Identification and Related Records

【Name】
9(10H)-Anthracenone,10-b-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-, (10S)-
【CAS Registry number】
1415-73-2
【Synonyms】
9(10H)-Anthracenone,10-b-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-, (S)-
Anthrone,10-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)- (6CI,7CI)
Barbaloin (8CI)
Aloin A
Barbaloin A
NSC 407305
【EINECS(EC#)】
215-808-0
【Molecular Formula】
C21H22O9 (Products with the same molecular formula)
【Molecular Weight】
418.39 .
【Inchi】
InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14-,17-,19+,20-,21+/m1/s1
【Canonical SMILES】
C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2C4C(C(C(C(O4)CO)O)O)O)CO)O
【Isomers smiles】
C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3[C@@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@
H](O4)CO)O)O)O)CO)O
【MOL File】
1415-73-2.mol

Chemical and Physical Properties

【Appearance】
yellow powder
【Density】
1.647 g/cm3
【Melting Point】
148-149 oC
【Boiling Point】
RELATIVE DENSITY
【Vapour】
0mmHg at 25°C
【Flash Point】
268 °C
【Solubilities】
Insoluble
【Stability】
Stable, but light sensitive. Incompatible with bases, strong oxidizing agents. Combustible.
【Storage temp】
2-8°C
【Computed Properties】
Molecular Weight:418.39398 [g/mol]
Molecular Formula:C21H22O9
XLogP3-AA:-0.1
H-Bond Donor:7
H-Bond Acceptor:9
Rotatable Bond Count:3
Tautomer Count:89
Exact Mass:418.126382
MonoIsotopic Mass:418.126382
Topological Polar Surface Area:168
Heavy Atom Count:30
Formal Charge:0
Complexity:630
Isotope Atom Count:0
Defined Atom Stereocenter Count:6
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:7
Feature 3D Donor Count:7
Feature 3D Ring Count:4
Effective Rotor Count:4.4
Conformer Sampling RMSD:0.8
CID Conformer Count:3

Safety and Handling

【Hazard Codes】
Xi: Irritant;
【Risk Statements】
R36/37/38
【Safety Statements 】
26-36
【Safety】
Poison by subcutaneous and intravenous routes. Moderately toxic by ingestion. When heated to decomposition it emits acrid smoke and fumes. A carthartic and purgative.
【Transport】
OTH
【Specification】

The Aloin, with the?CAS registry number 1415-73-2, has the IUPAC name of (10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one. Being a kind of lemon yellow crystalline powder, it is stable and sensitive to light while incompatible with bases, and strong oxidizing agents. Besides, its product categories are including Natural Plant Extract.?

The characteristics of this chemical are as follows: (1)ACD/LogP: 1.86; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.84; (4)ACD/LogD (pH 7.4): 1.22; (5)ACD/BCF (pH 5.5): 14.72; (6)ACD/BCF (pH 7.4): 3.46; (7)ACD/KOC (pH 5.5): 236.44; (8)ACD/KOC (pH 7.4): 55.61; (9)#H bond acceptors: 9; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 90.91; (13)Index of Refraction: 1.74; (14)Molar Refractivity: 102.46 cm3; (15)Molar Volume: 253.9 cm3; (16)Polarizability: 40.61×10-24 cm3; (17)Surface Tension: 99.7 dyne/cm; (18)Density: 1.647 g/cm3; (19)Flash Point: 268 °C; (20)Enthalpy of Vaporization: 115.09 kJ/mol; (21)Boiling Point: 752.6 °C at 760 mmHg; (22)Vapour Pressure: 8.48E-24 mmHg at 25°C; (23)Exact Mass: 418.126382; (24)MonoIsotopic Mass: 418.126382; (25)Topological Polar Surface Area: 168; (26)Heavy Atom Count: 30; (27)Complexity: 630.

When you are dealing with this chemical, you should be very cautious. For being a kind of chemical irritating to eyes, respiratory system and skin, it may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing, and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2C4C(C(C(C(O4)CO)O)O)O)CO)O
(2)Isomeric SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3[C@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O
(3)InChI: InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1
(4)InChIKey: AFHJQYHRLPMKHU-OSYMLPPYSA-N?

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LDLo oral 500mg/kg (500mg/kg) ? "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1298, 1935.
mouse LD50 intravenous 200mg/kg (200mg/kg) ? "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 8(2), Pg. 314, 1982.
pigeon LDLo subcutaneous 200mg/kg (200mg/kg) ? "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1298, 1935.
rabbit LDLo subcutaneous 200mg/kg (200mg/kg) ? "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1298, 1935.

Use and Manufacturing

【Usage】

Natrual producted isolated from the leaves of aloe excelsa.

Supplier Location

Top Suppliers

Diamond member Nanjing Bangnuo Biotechnology Co., Ltd.
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-25-52178272
Diamond member Hangzhou Dayangchem Co., Ltd.
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-571-88938639
Diamond member chengdu yancey import& export trade co.,ltd
Country:ChinaChina
Business Type:Trading Company
Telephone:86-153-73023168
Diamond member Jinlan Pharm-Drugs Technology Co., Limited
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-571-85829152
Diamond member Finetech Industry limited.
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-27-87465837
Diamond member Hangzhou J&H Chemical Co., Ltd
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-571-87396430
Hui Chem Company Limited
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-21-60542966
Shenzhen Simeiquan Biotechnology Co.Ltd
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-20-18102838259
Chengdu Herbpurify CO.,LTD
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-28-85249238
Shanghai Hope Chem Co., Ltd.
Country:ChinaChina
Business Type:Manufacturer
Telephone:86-21-61723543

Quick Search

Cas    Name

Related products

9(10H)-Anthracenone,10-b-D-glucopyranosyl-2,8-dihydroxy-1-methoxy-6-methyl-,(10S)-

9(10H)-Anthracenone,10-b-D-glucopyranosyl-2,8-dihydroxy-1-methoxy-6-methyl-,(S)-; (+)-Homonataloin; Homonataloin A; Homonataloin, (+)-

9(10H)-Anthracenone,1,8-dihydroxy-3-(hydroxymethyl)-10-[6-O-[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-b-D-glucopyranosyl]-, (10S)- (9CI)

2-Propenoicacid, 3-(4-hydroxyphenyl)-, 6'-ester with 10-b-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10H)-anthracenone,(S)-; 9(10H)-Anthraceno...

9(10H)-Anthracenone,10-b-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-,(10R)-

9(10H)-Anthracenone,10-b-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-,(R)-; Anthrone, 10-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-,stereois...

9(10H)-Anthracenone,10-b-D-glucopyranosyl-1-(b-D-glucopyranosyloxy)-3,8-dihydroxy-6-methyl-,(10S)- (9CI)

9(10H)-Anthracenone,10-b-D-glucopyranosyl-1-(b-D-glucopyranosyloxy)-3,8-dihydroxy-6-methyl-,(S)-; Cascaroside F

9(10H)-Anthracenone,3-[[(6-deoxy-a-L-mannopyranosyl)oxy]methyl]-10-b-D-glucopyranosyl-1,8-dihydroxy-,(10S)-

9(10H)-Anthracenone,3-[[(6-deoxy-a-L-mannopyranosyl)oxy]methyl]-10-b-D-glucopyranosyl-1,8-dihydroxy-,(S)-; Aloinoside; Aloinoside A

9(10H)-Anthracenone,1,8-dihydroxy-3-(hydroxymethyl)-10-[6-O-[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-b-D-glucopyranosyl]-, (10R)- (9CI)

2-Propenoicacid, 3-(4-hydroxyphenyl)-, 6'-ester with 10-b-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10H)-anthracenone;9(10H)-Anthracenone,1,8...

9(10H)-Anthracenone,10-b-D-glucopyranosyl-1,8-dihydroxy-3-methyl-

Anthrone,10-b-D-glucopyranosyl-1,8-dihydroxy-3-methyl- (8CI); (-)-11-Deoxyaloin;(-)-Desoxyaloin

9(10H)-Anthracenone,10-b-D-glucopyranosyl-2,8-dihydroxy-1-methoxy-6-methyl-,(10R)-

9(10H)-Anthracenone,10-b-D-glucopyranosyl-2,8-dihydroxy-1-methoxy-6-methyl-,(R)-; (-)-Homonataloin; Homonataloin B

9(10H)-Anthracenone,10-b-D-glucopyranosyl-1-(b-D-glucopyranosyloxy)-3,8-dihydroxy-6-methyl-,(9R)- (9CI)

9(10H)-Anthracenone,10-b-D-glucopyranosyl-1-(b-D-glucopyranosyloxy)-3,8-dihydroxy-6-methyl-,(R)-; Cascaroside E

9(10H)-Anthracenone,10-[4-O-acetyl-3-O-(3-methyl-1-oxo-2-buten-1-yl)-b-D-arabinopyranosyl]-1,8-dihydroxy-3-methoxy-6-methyl-,(10S)-

9(10H)-Anthracenone,10-[4-O-acetyl-3-O-(3-methyl-1-oxo-2-butenyl)-b-D-arabinopyranosyl]-1,8-dihydroxy-3-methoxy-6-methyl-,(10S)- (9CI); Alvaradoin A