(Q105118966)

English

[(1S,2S,3S,3aS,4R,5S,6E,9S,11R,13aS)-3a,9-diacetyloxy-1-benzoyloxy-3,4,5-trihydroxy-2,5,8,8,12-pentamethyl-1,2,3,4,9,10,11,13a-octahydrocyclopenta[12]annulen-11-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

678.304012292 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(1S,2S,3S,3aS,4R,5S,6E,9S,11R,12Z,13aS)-3a,9-diacetyloxy-1-benzoyloxy-3,4,5-trihydroxy-2,5,8,8,12-pentamethyl-1,2,3,4,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₈H₄₆O₁₁

0 references

canonical SMILES

O=C(OC1C(=CC2C(OC(=O)C=3C=CC=CC3)C(C)C(O)C2(OC(=O)C)C(O)C(O)(C=CC(C)(C)C(OC(=O)C)C1)C)C)C=4C=CC=CC4

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isomeric SMILES

CC(=O)O[C@H]1C[C@@H](OC(=O)c2ccccc2)C(C)=C[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)[C@H](O)[C@]2(OC(C)=O)[C@H](O)[C@@](C)(O)/C=C/C1(C)C

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found in taxon

Euphorbia tithymaloides

1 reference

stated in

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

Identifiers

InChI

InChI=1S/C38H46O11/c1-22-20-28-31(48-34(43)27-16-12-9-13-17-27)23(2)32(41)38(28,49-25(4)40)35(44)37(7,45)19-18-36(5,6)30(46-24(3)39)21-29(22)47-33(42)26-14-10-8-11-15-26/h8-20,23,28-32,35,41,44-45H,21H2,1-7H3/b19-18 ,22-20?/t23-,28 ,29-,30 ,31 ,32 ,35-,37 ,38 /m1/s1

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InChIKey

IRMXGIKDWJKAIM-AWHYITOSSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

IRMXGIKDWJKAIM-AWHYITOSSA-N

(Q105118966)

[(1S,2S,3S,3aS,4R,5S,6E,9S,11R,13aS)-3a,9-diacetyloxy-1-benzoyloxy-3,4,5-trihydroxy-2,5,8,8,12-pentamethyl-1,2,3,4,9,10,11,13a-octahydrocyclopenta[12]annulen-11-yl] benzoate

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Identifiers

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