12-Deoxyphorbol-13-dodecenoate-20-(4-bromobenzoate)

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Basic information

CAS: 74486-13-8
Standard SMILES: CCCCCCCCC/C=C/C(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(COC(=O)c4ccc(Br)cc4)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIKey: GYGLLRLGGBAVQM-SWFCPJSISA-N
Molecular formula: C39H51BrO7
Average molar mass: 711.7 g/mol
Monoisotopic mass: 710.28182

Names & identifiers

Preferred name: 12-Deoxyphorbol-13-dodecenoate-20-(4-bromobenzoate)
IUPAC: [(1R,2S,6R,10S,11R,13S,15R)-13-[(E)-dodec-2-enoyl]oxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 4-bromobenzoate

Names & synonyms

12-Deoxyphorbol-13-dodecenoate-20-(4-bromobenzoate)5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-alpha,1b-beta,4,4a,7a-alpha,7b,8,9,9a-decahydro-4a-beta,7b-alpha,9a-alpha-trihydroxy-3-(hydroxymethyl)-1,1,6,8-alpha-tetramethyl-, 3-(4-bromobenzoate) 9a-dodecenoate74486-13-8

Database identifiers

CAS: 74486-13-8
PubChem CID: 6447403

Properties

Computed structural properties

XLogP: 8.7
Topological polar surface area: 110 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 15
Heavy atoms: 47
Formal charge: 0
Complexity: 1,290

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Compound notes

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