12-Deoxyphorbol-13-octadecanoate

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Basic information

CAS: 92118-03-1
Standard SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIKey: STYOAVDSIDCIND-YOCJDTRFSA-N
Molecular formula: C38H62O6
Average molar mass: 614.9 g/mol
Monoisotopic mass: 614.45463969

Names & identifiers

Preferred name: 12-Deoxyphorbol-13-octadecanoate
IUPAC: [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octadecanoate

Names & synonyms

12-Deoxyphorbol-13-octadecanoateCCRIS 557692118-03-1DTXSID90919359(1aR,1bS,4aR,7aS,7bR,8R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl octadecanoate4a,7b-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl octadecanoate

Database identifiers

CAS: 92118-03-1
PubChem CID: 174847
DTXSID: DTXSID90919359

Properties

Computed structural properties

XLogP: 9.1
Topological polar surface area: 104 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 6
Rotatable bonds: 19
Heavy atoms: 44
Formal charge: 0
Complexity: 1,080

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Compound notes

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