Phorbol,13-dibenzoate

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Basic information

CAS: 25405-85-0
Standard SMILES: CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C(C)C32O)C1=O
InChIKey: FQHYQCXMFZHLAE-UHFFFAOYSA-N
Molecular formula: C34H36O8
Average molar mass: 572.6 g/mol
Monoisotopic mass: 572.2410181

Names & identifiers

Preferred name: Phorbol,13-dibenzoate
IUPAC: [13-benzoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate

Names & synonyms

Phorbol,13-dibenzoateNSC-2626435H-Cyclopropa[3,2-e]azulen-5-one, 9,9a-bis(benzoyloxy)-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5H-Cyclopropa[3,2-e]azulen-5-one, 9,9a-bis(benzoyloxy)-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-, [1aR-(1a.alpha.,1b.beta.,4a.beta.,7a.alpha.,7b.alpha.,8.alpha.,9.beta.,9a.alpha.)]-

Database identifiers

CAS: 25405-85-0
PubChem CID: 429674

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 130 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 8
Rotatable bonds: 7
Heavy atoms: 42
Formal charge: 0
Complexity: 1,210

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Compound notes

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