yemuoside YM(10)

Iupac Name：[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,
4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,
5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,
5-trihydroxyoxan-2-yl]
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,
5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,
5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,
12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,
14b-tetradecahydropicene-4a-carboxylate

CAS No.: 114902-16-8

Molecular Weight：1189.34

Modify Date.: 2022-12-15 10:29

Request For Quotation

1. Names and Identifiers

1.1 Name: yemuoside YM(10)
1.2 Synonyms: 30-Noroleana-12,20(29)-dien-28-oic acid, 3-[[2-O-(6-deoxy-α-L-mannopyranosyl)-α-L-arabinopyranosyl]oxy]-, O-6-deoxy-α-L-mannopyranosyl-(1→4)-O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl ester, (3β)- 30-Noroleana-12,20(29)-dien-28-oicacid, 3-[[2-O-(6-deoxy-a-L-mannopyranosyl)-a-L-arabinopyranosyl]oxy]-, O-6-deoxy-a-L-mannopyranosyl-(14)-O-b-D-glucopyranosyl-(16)-b-D-glucopyranosyl ester, (3b)- acanthopanax senticosides B CIWUJIANOSIDE B (RG) yemuoside yemuoside YM Yemuoside YM10

1.3 CAS No.: 114902-16-8

1.4 CID: 195123

1.5 Molecular Formula: C58H92O25 (isomer)

1.6 Inchi: InChI=1/C59H94O24/c1-24-12-17-59(54(73)83-52-46(72)43(69)40(66)32(79-52)23-75-49-25(2)36(62)47(31(21-60)78-49)81-50-44(70)41(67)37(63)26(3)76-50)19-18-57(8)28(29(59)20-24)10-11-34-56(7)15-14-35(55(5,6)33(56)13-16-58(34,57)9)80-53-48(39(65)30(61)22-74-53)82-51-45(71)42(68)38(64)27(4)77-51/h10,25-27,29-53,60-72H,1,11-23H2,2-9H3/t25-,26+,27+,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39+,40-,41-,42-,43+,44-,45-,46-,47-,48-,49-,50+,51+,52+,53+,56+,57-,58-,59+/s2

1.7 InChkey: YVMQKRHGVLOZIR-QOGQPGIBNA-N

1.8 Canonical Smiles: [H][C@@]12CC(=C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2C)[C@@H](O)[C@H](O)[C@H]1O

1.9 Isomers Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CCC(=C)C[C@H]4C6=CC[C@@H]7[C@]8(CC[C@@H](C([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)O)O)O)CO)O)O)O

2. Properties

2.1 Density: 1.48

2.1 Boiling point: °Cat760mmHg

2.1 Refractive index: 1.637

2.1 Flash Point: °C

2.1 Precise Quality: 1186.61000

2.1 PSA: 372.36000

2.1 logP: -0.71160

2.1 Color/Form: Powder

2.2 pKa: 12.50±0.70(Predicted)

3. Safety and Handling

3.1 Specification

The Ciwujianoside B, with CAS registry number of 1114902-16-8, has the systematic name of 6-deoxy-alpha-L-mannopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-1-O-{[(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl]oxy}-6a,6b,9,9,12a-pent amethyl-2-methylidene-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicen-4a(2H)-yl]carbonyl}-beta-D-glucopyranose. And it also called Yemuoside YM10.

The characteristics of this chemical are as followings: (1)ACD/LogP: 5.30; (2)# of Rule of 5 Violations: 4; (3)ACD/LogD (pH 5.5): 5.3; (4)ACD/LogD (pH 7.4): 5.3; (5)ACD/BCF (pH 5.5): 6257.79; (6)ACD/BCF (pH 7.4): 6257.74; (7)ACD/KOC (pH 5.5): 18146.46; (8)ACD/KOC (pH 7.4): 18146.3; (9)#H bond acceptors: 25; (10)#H bond donors: 14; (11)#Freely Rotating Bonds: 27; (12)Polar Surface Area: 238.59 Å²; (13)Index of Refraction: 1.637; (14)Molar Refractivity: 287.86 cm³; (15)Molar Volume: 801.9 cm³; (16)Polarizability: 114.11×10^-24cm³; (17)Surface Tension: 80.1 dyne/cm; (18)Density: 1.48 g/cm³.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O[C@@H]3O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]3O)[C@@]%105[C@H](/C4=C/C[C@H]9[C@](C)([C@]4(C)CC5)CC[C@@H]8[C@]9(C)CC[C@H ](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C8(C)C)C\C(=C)CC%10
(2)InChI: InChI=1/C58H92O25/c1-23-11-16-58(53(73)83-51-44(71)40(67)37(64)30(79-51)22-75-48-45(72)41(68)46(29(20-59)78-48)81-49-42(69)38(65)34(61)24(2)76-49)18-17-56(7)26(27(58)19-23)9-10-32-55(6)14-13-33(54(4,5)31(55)12-15-57(32,56)8)80-52-47(36(63)28(60)21-74-52)82-50-43(70)39(66)35(62)25(3)77-50/h9,24-25,27-52,59-72H,1,10-22H2,2-8H3/t24-,25-,27-,28-,29+,30+,31-,32+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56+,57+,58-/m0/s1
(3)InChIKey: UPROOJBJZLZCGS-CHTHVDMYBP

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4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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5. Synthesis Route

114902-16-8Total: 1 Synthesis Route

114892-56-7

114902-16-8 46 Suppliers

Literatures:
Shao, Chun-Jie; Kasai, Ryoji; Xu, Jing-Da; Tanaka, Osamu Chemical and Pharmaceutical Bulletin, 1988 , vol. 36, # 2 p. 601 - 608
Yield: null

6. Precursor and Product

precursor:

114892-56-7

product :

5328-37-0

3615-41-6

50-99-7

7. Other Information

7.0 Mesh Entry Terms: 28-O-rhamnopyranosyl-(1-4)-glucopyranosyl-(1-6)-glucopyranosyl 3-O-rhamnosyl-(1-2)-arabinopyranosyl-30-norolean-12,20(29)-dien-28-oic acid

8. Computational chemical data

Molecular Weight: 1189.34g/mol
Molecular Formula: C₅₈H₉₂O₂₅
Compound Is Canonicalized: True
XLogP3-AA: -2
Exact Mass: 1188.59276842
Monoisotopic Mass: 1188.59276842
Complexity: 2350
Rotatable Bond Count: 13
Hydrogen Bond Donor Count: 14
Hydrogen Bond Acceptor Count: 25
Topological Polar Surface Area: 393
Heavy Atom Count: 83
Defined Atom Stereocenter Count: 32
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aNGiQAAAAADAAAAAGgAACAAADxSwgAMCCAAABgCIAiDSCAAAAAAgAAAACAEAAAgREBIAAQAiQAAFgAAPAAPI6PyPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

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