Basic information
- CAS
53202-98-5- Standard SMILES
CCCCCCCCCCCCCCCC(=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]2[C@]1(OC(C)=O)[C@]2(C)CO- InChIKey
DYHBGVHTKOPQDM-SGPTVBMASA-N- Molecular formula
- C38H60O9
- Average molar mass
- 660.9 g/mol
- Monoisotopic mass
- 660.42373349
Overview
16-hydroxyphorbol 13-decanoate 12-palmitate is a phorbol ester that consists of 16-hydroxyphorbol bearing O-hexadecanoyl (palmitoyl) and O-decanoyl substituents at position 12 and 13 respectively. It is a tertiary alpha-hydroxy ketone and a phorbol ester.
Names & identifiers
- Preferred name
- Hexadecanoic acid, (1S,1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-1,3-bis(hydroxymethyl)-1,6,8-trimethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester
- IUPAC
- [(1S,2S,6R,10S,11R,12S,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexadecanoate
Names & synonyms
Croton factor F153202-98-512-O-Hexadecanoyl-16-hydroxyphorbol-13-acetate12-O-Palmitoyl-16-hydroxyphorbol 13-acetateDTXSID301098259[(1S,2S,6R,10S,11R,12S,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexadecanoate((1S,2S,6R,10S,11R,12S,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxo-14-tetracyclo(8.5.0.02,6.011,13)pentadeca-3,8-dienyl) hexadecanoateHexadecanoic acid, (1S,1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-1,3-bis(hydroxymethyl)-1,6,8-trimethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl esterHexadecanoic acid, (1S,1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-1,3-bis(hydroxymethyl)-1,6,8-trimethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl esterRefChem:785985DTXCID10153000316-hydroxyphorbol 13-decanoate 12-palmitate
Show more names
12-O-Palmitoyl-16-hydroxyphorbol-13-acetateNSC338250(1S,1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-acetoxy-4a,7b-dihydroxy-1,3-bis(hydroxymethyl)-1,6,8-trimethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl hexadecanoatePHORBOL-13-ACETATE, 12-O-PALMITOYL-16-HYDROXYCHEBI:744CHEMBL4296990NSC-338250C09153
Properties
Computed structural properties
- XLogP
- 6.4
- Topological polar surface area
- 151 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 20
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 1,210
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
P260, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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