(Q104989962)

English

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

574.277797544 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-3,4,5,11-tetrahydroxy-2,5,8,8,12-pentamethyl-1,2,3,4,9,10,11,13a-octahydrocyclopenta[12]annulen-1-yl] benzoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₁H₄₂O₁₀

0 references

canonical SMILES

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

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isomeric SMILES

CC(=O)O[C@H]1C[C@@H](O)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/C31H42O10/c1-17-15-22-25(40-27(36)21-11-9-8-10-12-21)18(2)26(35)31(22,41-20(4)33)28(37)30(7,38)14-13-29(5,6)24(16-23(17)34)39-19(3)32/h8-15,18,22-26,28,34-35,37-38H,16H2,1-7H3/b14-13 ,17-15?/t18-,22 ,23-,24 ,25 ,26 ,28-,30 ,31 /m1/s1

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InChIKey

DVFBOMVAFAYEHO-KBRUKHPQSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

DVFBOMVAFAYEHO-KBRUKHPQSA-N

(Q104989962)

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

Statements

Identifiers

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