Basic information
- CAS
73089-77-7- Standard SMILES
CCCCCCCCCCCCCCCC(=O)OC1[C@@H](C)[C@@]2(O)C(C=C(CO)C[C@H]3C(=O)C(C)=C[C@H]32)[C@@H]2[C@@](C)(CO)[C@]12OC(C)=O- InChIKey
BPOPPBUSFQTHKU-YPFBFQCYSA-N- Molecular formula
- C38H60O8
- Average molar mass
- 644.9 g/mol
- Monoisotopic mass
- 644.42881887
Names & identifiers
- Preferred name
- CID 175409
- IUPAC
- [(1R,2R,6R,11R,12S,13S,15R)-13-acetyloxy-1-hydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexadecanoate
- English name
- 12-O-hexadecanoyl-4-deoxy-4 alpha-16-hydroxyphorbol-13-acetate
- Molecular formula
- C38H60O8
- Molecular weight
- 644.88
Names & synonyms
73089-77-712-O-Hexadecanoyl-4-deoxy-4alpha-16-hydroxyphorbol-13-acetate[(1R,2R,6R,11R,12S,13S,15R)-13-Acetyloxy-1-hydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexadecanoate12-O-hexadecanoyl-4-deoxy-4 alpha-16-hydroxyphorbol-13-acetateHexadecanoic acid, 9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-7b-hydroxy-1,3-bis(hydroxymethyl)-1,6,8-trimethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl ester, [1S-(1α,1aα,1bβ,4aα,7aα,7bα,8α,9β,9aα)]- (9CI)
Database identifiers
- CAS
73089-77-7- PubChem CID
- 175409
Properties
Computed structural properties
- XLogP
- 7.2
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 20
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,160
Physicochemical properties
- Boiling point
- 722.053 · 722.053±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.156 · 1.156±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.09 · 13.090±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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