(Q105213283)

English

(3S)-5-[[(1R,3aS,4R,5Z,9E,12aR)-4-acetyloxy-1-(2-hydroxypropan-2-yl)-10-methyl-1,2,3,3a,4,7,8,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

5-[[4-Acetyloxy-1-(2-hydroxypropan-2-yl)-10-methyl-1,2,3,3a,4,7,8,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

1 reference

based on heuristic

inferred from SMILES

mass

494.287968304 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₇H₄₂O₈

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canonical SMILES

O=C(O)CC(O)(C)CC(=O)OCC1=CC(OC(=O)C)C2CCC(C2CCC(=CCC1)C)C(O)(C)C

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isomeric SMILES

CC(=O)O[C@H]1/C=C(\COC(=O)C[C@@](C)(O)CC(=O)O)CC/C=C(\C)CC[C@@H]2[C@@H]1CC[C@H]2C(C)(C)O

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found in taxon

Cleome droserifolia

1 reference

stated in

Hepatoprotective constituents from Cleome droserifolia

Cleome ovalifolia

1 reference

stated in

Hepatoprotective constituents from Cleome droserifolia

Identifiers

InChI

InChI=1S/C27H42O8/c1-17-7-6-8-19(16-34-25(31)15-27(5,33)14-24(29)30)13-23(35-18(2)28)21-11-12-22(26(3,4)32)20(21)10-9-17/h7,13,20-23,32-33H,6,8-12,14-16H2,1-5H3,(H,29,30)/b17-7+,19-13-/t20-,21+,22-,23+,27+/m1/s1

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InChIKey

PQMCTZNOWSKAGI-PLHSBQBVSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

PQMCTZNOWSKAGI-PLHSBQBVSA-N

(Q105213283)

(3S)-5-[[(1R,3aS,4R,5Z,9E,12aR)-4-acetyloxy-1-(2-hydroxypropan-2-yl)-10-methyl-1,2,3,3a,4,7,8,11,12,12a-decahydrocyclopenta[11]annulen-6-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

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