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Urs-12-en-28-oic acid,2,3,6,23-tetrahydroxy-, (2a,3b,4a,6b)-(CAS No. 18449-41-7)

Urs-12-en-28-oic acid,2,3,6,23-tetrahydroxy-, (2a,3b,4a,6b)- C30H48O6 (cas 18449-41-7) Molecular Structure

18449-41-7 Structure

Identification and Related Records

【Name】
Urs-12-en-28-oic acid,2,3,6,23-tetrahydroxy-, (2a,3b,4a,6b)-
【Iupac name】
(1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,
11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,
7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
【CAS Registry number】
18449-41-7
【Synonyms】
Brahmicacid (6CI)
Urs-12-en-28-oic acid, 2a,3b,6b,23-tetrahydroxy- (8CI)
2a,3b,6b,23-Tetrahydroxy-urs-12-en-28-oic acid
6b-Hydroxyasiatic acid
NSC 88135
【Molecular Formula】
C30H48O6 (Products with the same molecular formula)
【Molecular Weight】
504.71
【Inchi】
InChI=1/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1
【Canonical SMILES】
CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)O
【Isomers smiles】
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H](
[C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O
【MOL File】
18449-41-7.mol

Chemical and Physical Properties

【Density】
1.23 g/cm3
【Melting Point】
270°C (dec.)
【Boiling Point】
641.7 °C at 760 mmHg
【Vapour】
3.61E-19mmHg at 25°C
【Refractive Index】
1.59
【Flash Point】
355.9 °C
【Computed Properties】
Molecular Weight:504.69852 [g/mol]
Molecular Formula:C30H48O6
XLogP3-AA:4.4
H-Bond Donor:5
H-Bond Acceptor:6
Rotatable Bond Count:2
Exact Mass:504.345089
MonoIsotopic Mass:504.345089
Topological Polar Surface Area:118
Heavy Atom Count:36
Formal Charge:0
Complexity:963
Isotope Atom Count:0
Defined Atom Stereocenter Count:13
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:6
Feature 3D Donor Count:4
Feature 3D Anion Count:1
Feature 3D Ring Count:5
Effective Rotor Count:4.6
Conformer Sampling RMSD:0.8
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xi
【Safety】

Hazard Codes: IrritantXi

Supplier Location

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