Phorbol-12,13-dihexanoate
[(1S,2S,6R,10S,11R,13S,14R,15R)-13-hexanoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexanoate
Also Known As: Phorbol-12,13-dihexanoate|Phorbol 12,13-dihexanoate|KST-1A4834|(1ar,1bs,4ar,7as,7bs,8r,9r,9as)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9ah-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dihexanoate|[(1S,2S,6R,10S,11R,13S,14R,15R)-13-hexanoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexanoate|5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-alpha-1b-beta,4,4a,7a-alpha,7b,8,9,9a-decahydro-4a-alpha,7b-alpha,9-beta,9a-alpha-tetrahydroxy-3-hydroxymethyl-1,1,6,8-alpha-tetramethyl-, 9,9a-dihexanoate|[hexanoyloxy-dihydroxy-(hydroxymethyl)-tetramethyl-oxo-[?]yl] hexanoate|(1aR)-1,1aalpha,1bbeta,4,4a,7aalpha,7b,8,9,9a-Decahydro-3-hydroxymethyl-5-oxo-1,1,6,8alpha-tetramethyl-5H-cyclopropa[3,4]benz[1,2-e]azulene-4abeta,7balpha,9beta,9aalpha-tetrol 9,9a-dihexanoate|(1S,2S,6R,10S,11R,13S,14R,15R)-14-(hexanoyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-13-yl hexanoate|4a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dihexanoate|Hexanoic acid,1,1'-[(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulene-9,9a-diyl]ester
| Molecular Formula | C32H48O8 |
|---|---|
| Molecular Weight | 560.3349 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 130.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 13 |
| Exact Mass | 560.3349 |
| Monoisotopic Mass | 560.3349 |
| Heavy Atoms | 40 |
| Complexity | 1090.0 |
Chemical Identifiers
| CAS Number | 4316-74-9 |
|---|---|
| SMILES | CCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)CCCCC)O)C |
| InChIKey | XGPRSRGBAHBMAF-NQWCLMGHSA-N |
Product Overview
Phorbol-12,13-dihexanoate (CAS 4316-74-9), with molecular formula C32H48O8 and molecular weight 560.3349 g/mol. IUPAC: [(1S,2S,6R,10S,11R,13S,14R,15R)-13-hexanoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexanoate.
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