Basic information
- CAS
137034-69-6- Standard SMILES
CC(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(C)=O)[C@H](OC(=O)CCCCCCCCCCCN(C)c3ccc([N+](=O)[O-])c4nonc34)[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1- InChIKey
IVPOMGYCQKBCHG-KQZNBZGZSA-N- Molecular formula
- C43H58N4O12
- Average molar mass
- 822.9 g/mol
- Monoisotopic mass
- 822.4051233
Overview
structure given in first source; structure lacks di(2-hydroxyethyl)amino moiety
Names & identifiers
- Preferred name
- phorbol-13-acetate-12-N-methyl-N-4-(N,N'-di(2-hydroxyethyl)amino)-7-nitrobenz-2-oxa-1,3-diazole-aminododecanoate
- IUPAC
- [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 12-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoate
- English name
- phorbol-13-acetate-12-N-methyl-N-4-(N,N'-di(2-hydroxyethyl)amino)-7-nitrobenz-2-oxa-1,3-diazole-aminododecanoate
- Molecular formula
- C43H58N4O12
- Molecular weight
- 822.94
Names & synonyms
137034-69-6Phorbol-13-acetate-12-N-methyl-N-4-(N,N'-di(2-hydroxyethyl)amino)-7-nitrobenz-2-oxa-1,3-diazole-aminododecanoateRefChem:173476Nbd-tpaDTXSID50929671(1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta,9aalpha))-9a-(Acetyloxy)-3-((acetyloxy)methyl)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl 12-(methyl(7-nitro-4-benzofurazanyl)amino)dodecanoate[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 12-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoate(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(Acetyloxy)-3-[(acetyloxy)methyl]-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl 12-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]dodecanoate9a-(Acetyloxy)-3-[(acetyloxy)methyl]-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl 12-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]dodecanoate
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 224 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 20
- Heavy atoms
- 59
- Formal charge
- 0
- Complexity
- 1,700
Physicochemical properties
- Boiling point
- 863.252 · 863.252±75.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.322 · 1.322±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 11.146 · 11.146±0.70(predicted)
Chemistry & industry
Suppliers1 total
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Related reactions
0 records
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Compound notes
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