12-O-Tetradecanoyl-phorbol-13-acetate-6-beta,7-beta-epoxide
Basic information
- CAS
56103-54-9- Standard SMILES
CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C3OC3(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(C)=O- InChIKey
WWYBECWQTWFSHM-UHFFFAOYSA-N- Molecular formula
- C36H56O9
- Average molar mass
- 632.8 g/mol
- Monoisotopic mass
- 632.39243336
Names & identifiers
- Preferred name
- 12-O-Tetradecanoyl-phorbol-13-acetate-6-beta,7-beta-epoxide
- IUPAC
- [14-acetyloxy-6,11-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-13-yl] tetradecanoate
Names & synonyms
56103-54-912-O-Tetradecanoyl-phorbol-13-acetate-6-beta,7-beta-epoxide12-O-Tetradecanoyl-phorbol-13-acetate-6-alpha,7-alpha-epoxide4H-Cyclopropa(3,4)benz(1,2-e)oxireno(g)azulen-4-one, 1,1a-alpha,1b-beta,1C-alpha,2a-alpha,3,3a,6a-alpha,6b,7,8,8a-dodecahydro-3a-alpha,6b-alpha,8-beta,8a-alpha-tetrahydroxy-2a-(hydroxymethyl)-1,1,5,7-alpha-tetramethyl-, 8a-acetate 8-myristate4H-Cyclopropa(3,4)benz(1,2-e)oxireno(g)azulen-4-one, 1,1a-alpha,1b-beta,1c-beta,2a-beta,3,3a,6a-alpha,6b,7,8,8a-dodecahydro-3a-alpha,6b-alpha,8-beta,8a-alpha-tetrahydroxy-2a-(hydroxymethyl)-1,1,5,7-alpha-tetramethyl-, 8a-acetate 8-myristateDTXSID0097148876095-17-5Tetradecanoic acid, 8a-(acetyloxy)-1a,1b,1c,2a,3,3a,4,6a,6b,7,8,8a-dodecahydro-3a,6b-dihydroxy-2a-(hydroxymethyl)-1,1,5,7-tetramethyl-4-oxo-1H-cyclopropa(5',6')benz(1',2':7,8)azuleno(5,6-b)oxiren-8-yl ester, (1aR-(1aalph,1bbeta,1calph,2aalph,3abeta,6aalpha,6balpha,7alpha,8beta,8aalpha))-8a-(Acetyloxy)-3a,6b-dihydroxy-2a-(hydroxymethyl)-1,1,5,7-tetramethyl-4-oxo-1a,1b,1c,2a,3,3a,4,6a,6b,7,8,8a-dodecahydro-1H-cyclopropa[5',6']benzo[1',2':7,8]azuleno[5,6-b]oxiren-8-yl tetradecanoate
Database identifiers
- CAS
56103-54-9、76095-17-5
Properties
Computed structural properties
- XLogP
- 6.2
- Topological polar surface area
- 143 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 17
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,190
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