Basic information
- CAS
56937-68-9- Standard SMILES
CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(O)C(C)=CC32)C2C(C)(C)C12OC(C)=O- InChIKey
YECLJVFSJHLBMZ-UHFFFAOYSA-N- Molecular formula
- C36H58O8
- Average molar mass
- 618.8 g/mol
- Monoisotopic mass
- 618.4131688
Names & identifiers
- Preferred name
- Phorbolol myristate acetate
- IUPAC
- [13-acetyloxy-1,5,6-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate
Names & synonyms
Phorbolol myristate acetate56937-68-9RefChem:173477PHMATPA-3-beta-olPhorbolol acetate myristateNSC 278618NSC278618DTXSID00972379phorbolol-12-myristate-13-acetateSCHEMBL29366666NSC-278618
Show more names
[13-acetyloxy-1,5,6-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-ol, 1,1a-beta,1b-alpha,4,4a,7a-beta,7b,8,9,9a-decahydro-4a-alpha,7b-beta,9-alpha,9a-beta-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-beta-tetramethyl-, 9a-acetate 9-myristate9a-(acetyloxy)-4a,5,7b-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl tetradecanoate
Database identifiers
- CAS
56937-68-9- PubChem CID
- 99950
- DTXSID
DTXSID00972379
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 134 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 17
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,110
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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