(Q105123116)

English

(4aS,6aR,6bR,8aR,12aR,12bR,14bS)-6a-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-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 C₃₉H₅₄O₇

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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

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634.3869540679999 dalton

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based on heuristic

inferred from isomeric SMILES

chemical formula

C₃₉H₅₄O₇

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canonical SMILES

O=C(OCC12C(=CCC3C4(C)CCC(O)C(C)(C)C4CCC31C)C5CC(C)(C)CCC5(C(=O)O)CC2)C=CC6=CC=C(O)C(O)=C6

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isomeric SMILES

CC1(C)CC[C@]2(C(=O)O)CC[C@]3(COC(=O)C=Cc4ccc(O)c(O)c4)C(=CC[C@@H]4[C@@]5(C)CCC(O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

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Identifiers

InChI

InChI=1S/C39H54O7/c1-34(2)17-18-38(33(44)45)19-20-39(23-46-32(43)12-8-24-7-10-27(40)28(41)21-24)25(26(38)22-34)9-11-30-36(5)15-14-31(42)35(3,4)29(36)13-16-37(30,39)6/h7-10,12,21,26,29-31,40-42H,11,13-20,22-23H2,1-6H3,(H,44,45)/t26-,29-,30+,31?,36-,37+,38-,39-/m0/s1

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InChIKey

IZCSLJUDQLFLNO-BSUUXYTOSA-N

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PubChem CID

138113884

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matched by identifier from

InChIKey

IZCSLJUDQLFLNO-BSUUXYTOSA-N

(Q105123116)

(4aS,6aR,6bR,8aR,12aR,12bR,14bS)-6a-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

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