(Q105129614)

English

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

chemical compound

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1 reference

10-Acetyloxy-13-hydroxy-9-(hydroxymethyl)-2,2,6b,9,12a,14a-hexamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

530.36073932 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₂H₅₀O₆

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canonical SMILES

O=C(OC1CCC2(C)C(CCC3(C4=CCC5(C(=O)O)CCC(C)(C)CC5C4(C)CC(O)C32)C)C1(C)CO)C

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isomeric SMILES

CC(=O)O[C@H]1CC[C@]2(C)[C@H]3[C@H](O)C[C@]4(C)C(=CC[C@@]5(C(=O)O)CCC(C)(C)C[C@@H]45)[C@]3(C)CC[C@H]2[C@]1(C)CO

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found in taxon

Phytolacca acinosa

2 references

stated in

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

stated in

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

Identifiers

InChI

InChI=1S/C32H50O6/c1-19(34)38-24-10-12-29(5)22(31(24,7)18-33)8-11-28(4)21-9-13-32(26(36)37)15-14-27(2,3)17-23(32)30(21,6)16-20(35)25(28)29/h9,20,22-25,33,35H,8,10-18H2,1-7H3,(H,36,37)/t20-,22-,23+,24+,25+,28+,29+,30-,31+,32-/m1/s1

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InChIKey

JJFCAFYUQNMBBV-FWERRNHCSA-N

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1 reference

17 September 2022

inferred from InChIKey

1 reference

(Q105129614)

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

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