(Q104912690)

English

[(2R,3S,6S)-6-hydroxy-7,7-dimethyl-5-oxo-3-[(5R,7R,8R,9R,10S,11R,13S,16R,17S)-7,11,16-trihydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxepan-2-yl] acetate

chemical compound

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instance of

type of chemical entity

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1 reference

[6-Hydroxy-7,7-dimethyl-5-oxo-3-(7,11,16-trihydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)oxepan-2-yl] acetate

1 reference

based on heuristic

inferred from SMILES

mass

574.314183052 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₂H₄₆O₉

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canonical SMILES

O=C(OC1OC(C)(C)C(O)C(=O)CC1C2C(O)C=C3C2(C)CC(O)C4C5(C=CC(=O)C(C)(C)C5CC(O)C34C)C)C

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isomeric SMILES

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

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found in taxon

Walsura trifoliolata

1 reference

stated in

Triterpenoids from walsura piscidia

Identifiers

InChI

InChI=1S/C32H46O9/c1-15(33)40-27-16(11-18(35)26(39)29(4,5)41-27)24-17(34)12-21-31(24,7)14-19(36)25-30(6)10-9-22(37)28(2,3)20(30)13-23(38)32(21,25)8/h9-10,12,16-17,19-20,23-27,34,36,38-39H,11,13-14H2,1-8H3/t16-,17+,19+,20-,23+,24+,25+,26+,27-,30-,31+,32+/m0/s1

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InChIKey

AIEVJENUSKHWHX-HWGSMNPLSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

AIEVJENUSKHWHX-HWGSMNPLSA-N

(Q104912690)

[(2R,3S,6S)-6-hydroxy-7,7-dimethyl-5-oxo-3-[(5R,7R,8R,9R,10S,11R,13S,16R,17S)-7,11,16-trihydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxepan-2-yl] acetate

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