[(1S,3S,4S)-1,2,4-triacetyloxy-5-cyano-7-hydroxy-3-methyl-6,11-dioxo-2,3-dihydro-1H-benzo[h]carbazol-4-yl] 2-methylpropanoate
Basic information
- CAS
120901-48-6- Standard SMILES
CC(=O)OC1[C@@H](OC(C)=O)c2c3c(n(C#N)c2[C@@](OC(C)=O)(OC(=O)C(C)C)[C@H]1C)C(=O)c1c(O)cccc1C3=O- InChIKey
HBEPDPXCRYTVGE-UAVNIJPGSA-N- Molecular formula
- C28H26N2O11
- Average molar mass
- 566.5 g/mol
- Monoisotopic mass
- 566.15365965
Overview
[(1S,3S,4S)-1,2,4-triacetyloxy-5-cyano-7-hydroxy-3-methyl-6,11-dioxo-2,3-dihydro-1H-benzo[h]carbazol-4-yl] 2-methylpropanoate has been reported in Saccharothrix with data available.
Names & identifiers
- Preferred name
- [(1S,3S,4S)-1,2,4-triacetyloxy-5-cyano-7-hydroxy-3-methyl-6,11-dioxo-2,3-dihydro-1H-benzo[h]carbazol-4-yl] 2-methylpropanoate
- IUPAC
- [(1S,3S,4S)-1,2,4-triacetyloxy-5-cyano-7-hydroxy-3-methyl-6,11-dioxo-2,3-dihydro-1H-benzo[h]carbazol-4-yl] 2-methylpropanoate
- English name
- 3-O-isobutyrylkinamycin C
- Molecular formula
- C28H26N2O11
- Molecular weight
- 566.51
Names & synonyms
[(1S,3S,4S)-1,2,4-triacetyloxy-5-cyano-7-hydroxy-3-methyl-6,11-dioxo-2,3-dihydro-1H-benzo[h]carbazol-4-yl] 2-methylpropanoateDTXSID30923591(1S,3S,4S)-1,2,4-tris(acetyloxy)-5-cyano-7-hydroxy-3-methyl-6,11-dioxo-2,3,4,5,6,11-hexahydro-1H-benzo[b]carbazol-4-yl 2-methylpropanoate1,2,4-Tris(acetyloxy)-5-cyano-7-hydroxy-3-methyl-6,11-dioxo-2,3,4,5,6,11-hexahydro-1H-benzo[b]carbazol-4-yl 2-methylpropanoate3-O-isobutyrylkinamycin CPropanoic acid, 2-methyl-, 1,2,4-tris(acetyloxy)-5-cyano-2,3,4,5,6,11-hexahydro-7-hydroxy-3-methyl-6,11-dioxo-1H-benzo[b]carbazol-4-yl ester, [1S-(1α,2β,3α,4α)]- (9CI)
Database identifiers
- CAS
120901-48-6- PubChem CID
- 129303
- DTXSID
DTXSID30923591
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 188 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 9
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,210
Physicochemical properties
- Boiling point
- 694.5 · 694.5±65.0 °C(Predicted)
- Density
- 1.47 · 1.47±0.1 g/cm3(Predicted)
- pka
- 6.33 · 6.33±0.70(Predicted)
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…