12-Deoxy-phorbol-13-dodecenoate-20-acetate

HCID 6446292

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Basic information

CAS: 56530-50-8
Standard SMILES: CCCCCCCCC/C=C/C(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(COC(C)=O)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIKey: XQGKBSKEESWENX-KNOOQVDJSA-N
Molecular formula: C34H50O7
Average molar mass: 570.8 g/mol
Monoisotopic mass: 570.35565393

Names & identifiers

Preferred name: 12-Deoxy-phorbol-13-dodecenoate-20-acetate
IUPAC: [(1R,2S,6R,10S,11R,13S,15R)-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-dodec-2-enoate

Names & synonyms

12-Deoxy-phorbol-13-dodecenoate-20-acetate12-Deoxy-phorbol, 20-acetate-13-dodecenoate12-Deoxyphorbol-13-dodecenoate-20-acetate56530-50-85H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-alpha,1b-beta,4,4a,7a-alpha,7b,8,9,9a-decahydro-3-(acetoxymethyl)-1,1,6,8-alpha-tetramethyl-4a-beta,7b-alpha,9a-alpha-trihydroxy-, 9a-dodecenoate

Database identifiers

CAS: 56530-50-8
PubChem CID: 6446292

Properties

Computed structural properties

XLogP: 6.3
Topological polar surface area: 110 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 14
Heavy atoms: 41
Formal charge: 0
Complexity: 1,130

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