(Q105245894)

English

[(1S,2R,3S,3aS,4R,5E,9R,10R,12Z,13aS)-3,3a,4,9,10-pentaacetyloxy-2,5,8,8,12-pentamethyl-11-oxo-1,2,3,4,7,9,10,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

jatrophane diterpenoid

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mass

698.293841532 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₇H₄₆O₁₃

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canonical SMILES

O=C(OC1C2C=C(C(=O)C(OC(=O)C)C(OC(=O)C)C(C)(C)CC=C(C)C(OC(=O)C)C2(OC(=O)C)C(OC(=O)C)C1C)C)C=3C=CC=CC3

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isomeric SMILES

CC(=O)O[C@H]1[C@H](C)[C@H](OC(=O)c2ccccc2)[C@@H]2/C=C(/C)C(=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)C/C=C(\C)[C@@H](OC(C)=O)[C@]21OC(C)=O

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found in taxon

Euphorbia tithymaloides

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stated in

Antimalarial and antituberculous poly-O-acylated jatrophane diterpenoids from Pedilanthus tithymaloides

stated in

Antimalarial and antituberculous poly-O-acylated jatrophane diterpenoids from Pedilanthus tithymaloides

Identifiers

InChI

InChI=1S/C37H46O13/c1-19-16-17-36(9,10)34(48-25(7)41)31(45-22(4)38)29(43)20(2)18-28-30(49-35(44)27-14-12-11-13-15-27)21(3)33(47-24(6)40)37(28,50-26(8)42)32(19)46-23(5)39/h11-16,18,21,28,30-34H,17H2,1-10H3/b19-16+,20-18-/t21-,28+,30+,31+,32-,33+,34+,37-/m1/s1

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InChIKey

RUZCYGWELNHHAC-WNLBJZPJSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

RUZCYGWELNHHAC-WNLBJZPJSA-N

1 reference

(Q105245894)

[(1S,2R,3S,3aS,4R,5E,9R,10R,12Z,13aS)-3,3a,4,9,10-pentaacetyloxy-2,5,8,8,12-pentamethyl-11-oxo-1,2,3,4,7,9,10,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate

Statements

Identifiers

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