(Q82983808)

English

9a-(Acetyloxy)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl octanoate

chemical compound

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instance of

type of chemical entity

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1 reference

532.3036183679999 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

rel-12-O-Octanoylphorbol-13-acetate

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based on heuristic

inferred from InChI

chemical formula

C₃₀H₄₄O₈

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based on heuristic

inferred from SMILES

canonical SMILES

CCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(C)=O

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CCCCCCCC(=O)O[C@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)C21OC(C)=O

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C30H44O8/c1-7-8-9-10-11-12-23(33)37-26-18(3)29(36)21(24-27(5,6)30(24,26)38-19(4)32)14-20(16-31)15-28(35)22(29)13-17(2)25(28)34/h13-14,18,21-22,24,26,31,35-36H,7-12,15-16H2,1-6H3/t18-,21+,22-,24-,26+,28-,29-,30?/m1/s1

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InChIKey

SGGSFXYVDVXEDS-WNMSSRAZSA-N

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matched by identifier from

InChIKey

SGGSFXYVDVXEDS-WNMSSRAZSA-N

DSSTox substance ID

DTXSID60993222

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matched by identifier from

InChIKey

SGGSFXYVDVXEDS-WNMSSRAZSA-N

DSSTOX compound identifier

DTXCID201420275

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(Q82983808)

9a-(Acetyloxy)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl octanoate

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