2,3-Dihydrophorbol myristate acetate

HCID 198501

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Basic information

CAS: 66731-42-8
Standard SMILES: CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(CC(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(C)=O
InChIKey: XPDIDLPPWHBQMO-UHFFFAOYSA-N
Molecular formula: C36H58O8
Average molar mass: 618.8 g/mol
Monoisotopic mass: 618.4131688

Names & identifiers

Preferred name: 2,3-Dihydrophorbol myristate acetate
IUPAC: [13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadec-3-enyl] tetradecanoate

Names & synonyms

2,3-Dihydrophorbol myristate acetate66731-42-8RefChem:81735Phorbol, 2,3-dihydro-, acetate myristateDTXSID30985311[13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadec-3-enyl] tetradecanoate5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-beta,1b-alpha,2,3,4,4a,7a-beta,7b,8,9,9a-dodecahydro-4a-alpha,7b-beta,9-alpha,9a-beta-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-beta-tetramethyl-, 9a-acetate 9-myristateTetradecanoic acid, 9a-(acetyloxy)-1a,1b,2,3,4,4a,5,7a,7b,8,9,9a-dodecahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester9a-(Acetyloxy)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,2,3,4,4a,5,7a,7b,8,9,9a-dodecahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl tetradecanoate

Database identifiers

CAS: 66731-42-8
PubChem CID: 198501
DTXSID: DTXSID30985311

Properties

Computed structural properties

XLogP: 7.3
Topological polar surface area: 130 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 8
Rotatable bonds: 17
Heavy atoms: 44
Formal charge: 0
Complexity: 1,100

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