(Q104391962)

English

(4aS,6aR,6aS,6bR,8aS,9R,12aR,14bR)-10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

group of stereoisomers with the chemical formula C₄₁H₆₆O₁₂

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Statements

instance of

group of stereoisomers

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subclass of

oleanane triterpenoid

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inferred from

oleanane triterpenoid

mass

750.4554275520002 dalton

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based on heuristic

inferred from isomeric SMILES

chemical formula

C₄₁H₆₆O₁₂

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canonical SMILES

O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC7OC(C)C(O)C(O)C7O)C(C)(CO)C5CCC4(C)C3(C)CC1

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isomeric SMILES

CC1OC(OC2C(OC3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC=C4[C@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OCC(O)C2O)C(O)C(O)C1O

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Identifiers

InChI

InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21?,23-,24?,25+,26-,27?,28?,29?,30?,31?,32?,33?,34?,37+,38+,39-,40-,41+/m1/s1

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InChIKey

KEOITPILCOILGM-IRDKCVQLSA-N

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2 references

26 December 2021

matched by identifier from

InChIKey

KEOITPILCOILGM-IRDKCVQLSA-N

1 reference

(Q104391962)

(4aS,6aR,6aS,6bR,8aS,9R,12aR,14bR)-10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

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