(Q105310221)

English

methyl (1R,2R,4aR,6aS,6aS,6bR,8aR,12aR,14bR)-1,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylate

chemical compound

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instance of

type of chemical entity

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subclass of

Methyl 1,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylate

1 reference

based on heuristic

inferred from SMILES

mass

468.360345396 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₁H₄₈O₃

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canonical SMILES

O=C(OC)C1CCC2(C)CCC3(C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1C)C

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isomeric SMILES

COC(=O)[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C

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found in taxon

Scoparia dulcis

1 reference

stated in

Triterpenoids of Scoparia dulcis

Identifiers

InChI

InChI=1S/C31H48O3/c1-19-20(26(33)34-8)11-14-28(4)17-18-30(6)21(25(19)28)9-10-23-29(5)15-13-24(32)27(2,3)22(29)12-16-31(23,30)7/h9,19-20,22-23,25H,10-18H2,1-8H3/t19-,20+,22-,23-,25-,28+,29-,30+,31+/m0/s1

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InChIKey

WPWFABWUMKJLBV-SRKGYDIPSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

WPWFABWUMKJLBV-SRKGYDIPSA-N

(Q105310221)

methyl (1R,2R,4aR,6aS,6aS,6bR,8aR,12aR,14bR)-1,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylate

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