(Q104074152)

English

(3S,4R,4aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-hydroxy-4a,6a,6b,8a,11,11,14a-heptamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene-4-carboxylic acid

group of stereoisomers with the chemical formula C₃₀H₅₀O₃

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Statements

instance of

group of stereoisomers

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subclass of

friedelane triterpenoid

1 reference

inferred from

friedelane triterpenoid

mass

458.37599546 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₀H₅₀O₃

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canonical SMILES

O=C(O)C1C(O)CCC2C1(C)CCC3C2(C)CCC4(C)C5CC(C)(C)CCC5(C)CCC34C

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isomeric SMILES

CC1(C)CC[C@]2(C)CC[C@]3(C)C4CC[C@@]5(C)[C@@H](CC[C@H](O)[C@@H]5C(=O)O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1

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Identifiers

InChI

InChI=1S/C30H50O3/c1-25(2)12-13-26(3)14-16-29(6)21-10-11-28(5)20(9-8-19(31)23(28)24(32)33)27(21,4)15-17-30(29,7)22(26)18-25/h19-23,31H,8-18H2,1-7H3,(H,32,33)/t19-,20-,21?,22+,23+,26+,27-,28-,29+,30-/m0/s1

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InChIKey

DZRZUQDDJQGNEQ-XPHLRVIGSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

DZRZUQDDJQGNEQ-XPHLRVIGSA-N

(Q104074152)

(3S,4R,4aS,6aS,6bR,8aR,12aR,14aS,14bS)-3-hydroxy-4a,6a,6b,8a,11,11,14a-heptamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene-4-carboxylic acid

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Identifiers

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