(Q104396710)

English

(4aS,6aS,6bR,8aR,9R,12aR,12bR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

group of stereoisomers with the chemical formula C₃₅H₅₆O₈

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instance of

group of stereoisomers

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subclass of

oleanane triterpenoid

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inferred from

oleanane triterpenoid

mass

604.3975187519998 dalton

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based on heuristic

inferred from isomeric SMILES

chemical formula

C₃₅H₅₆O₈

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canonical SMILES

O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CC1

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isomeric SMILES

CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(O[C@@H]6OCC(O)C(O)C6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1

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Identifiers

InChI

InChI=1S/C35H56O8/c1-30(2)13-15-35(29(40)41)16-14-33(5)20(21(35)17-30)7-8-24-31(3)11-10-25(43-28-27(39)26(38)22(37)18-42-28)32(4,19-36)23(31)9-12-34(24,33)6/h7,21-28,36-39H,8-19H2,1-6H3,(H,40,41)/t21-,22?,23+,24+,25?,26?,27?,28-,31-,32-,33+,34+,35-/m0/s1

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InChIKey

QUBNLZCADIYAFW-YERFDWAISA-N

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(Q104396710)

(4aS,6aS,6bR,8aR,9R,12aR,12bR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

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