(Q104918029)

English

(2S,4aR,6aR,6aS,6bR,8aR,9S,10R,11S,12aR,14bS)-10,11-dihydroxy-4a,9-bis(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid

chemical compound

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instance of

type of chemical entity

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subclass of

10,11-Dihydroxy-4a,9-bis(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

560.334918496 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₂H₄₈O₈

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canonical SMILES

O=C(O)C1(C)CCC2(C(=O)OC)CCC3(C(=CCC4C5(C)CC(O)C(O)C(C(=O)OC)(C)C5CCC43C)C2C1)C

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isomeric SMILES

COC(=O)[C@]1(C)[C@@H](O)[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C(=O)OC)CC[C@]21C

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found in taxon

Phytolacca acinosa

1 reference

stated in

Acinospesigenin-A, -B, and -C: three new triterpenoids from Phytolacca acinosa

Identifiers

InChI

InChI=1S/C32H48O8/c1-27(24(35)36)12-14-32(26(38)40-7)15-13-29(3)18(19(32)16-27)8-9-21-28(2)17-20(33)23(34)31(5,25(37)39-6)22(28)10-11-30(21,29)4/h8,19-23,33-34H,9-17H2,1-7H3,(H,35,36)/t19-,20-,21+,22+,23-,27-,28+,29+,30+,31-,32-/m0/s1

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InChIKey

ASSDWANAMPCOLW-RANPEVGGSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

ASSDWANAMPCOLW-RANPEVGGSA-N

(Q104918029)

(2S,4aR,6aR,6aS,6bR,8aR,9S,10R,11S,12aR,14bS)-10,11-dihydroxy-4a,9-bis(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid

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