(Q104400173)

English

(6aR,6bR,12aR,14bS)-10-hydroxy-6a-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6b,9,9,12a-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 C₄₀H₅₆O₇

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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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648.402604132 dalton

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based on heuristic

inferred from isomeric SMILES

chemical formula

C₄₀H₅₆O₇

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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(OC)=C6

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isomeric SMILES

COc1cc(/C=C/C(=O)OC[C@@]23CCC4(C(=O)O)CCC(C)(C)C[C@H]4C2=CCC2[C@@]4(C)CCC(O)C(C)(C)C4CC[C@]23C)ccc1O

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Identifiers

InChI

InChI=1S/C40H56O7/c1-35(2)18-19-39(34(44)45)20-21-40(24-47-33(43)13-9-25-8-11-28(41)29(22-25)46-7)26(27(39)23-35)10-12-31-37(5)16-15-32(42)36(3,4)30(37)14-17-38(31,40)6/h8-11,13,22,27,30-32,41-42H,12,14-21,23-24H2,1-7H3,(H,44,45)/b13-9+/t27-,30?,31?,32?,37-,38+,39?,40-/m0/s1

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InChIKey

HIFZHAYMNQEZKV-MQPMVIMWSA-N

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2 references

26 December 2021

matched by identifier from

InChIKey

HIFZHAYMNQEZKV-MQPMVIMWSA-N

1 reference

(Q104400173)

(6aR,6bR,12aR,14bS)-10-hydroxy-6a-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

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