(Q105030075)

English

methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

group of stereoisomers with the chemical formula C₃₃H₅₂O₄

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Statements

instance of

group of stereoisomers

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subclass of

taraxastane / ursane triterpenoid

1 reference

inferred from

taraxastane / ursane triterpenoid

mass

512.386560144 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₃H₅₂O₄

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canonical SMILES

O=C(OC1CCC2(C)C(CCC3(C)C2CC=C4C5C(C)C(C)CCC5(C(=O)OC)CCC43C)C1(C)C)C

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isomeric SMILES

COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2

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found in taxon

Myrcia guianensis

1 reference

stated in

Triterpenoids as novel natural inhibitors of human cathepsin L

Identifiers

InChI

InChI=1S/C33H52O4/c1-20-12-17-33(28(35)36-9)19-18-31(7)23(27(33)21(20)2)10-11-25-30(6)15-14-26(37-22(3)34)29(4,5)24(30)13-16-32(25,31)8/h10,20-21,24-27H,11-19H2,1-9H3/t20-,21+,24+,25-,26?,27+,30+,31-,32-,33+/m1/s1

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InChIKey

HLBZSQOUBVLLLL-CNPFJDEYSA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q105030075)

methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

Statements

Identifiers

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