Saframycin H
Basic information
- CAS
92569-01-2- Standard SMILES
COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](CNC(=O)C(C)(O)CC(C)=O)N3C(C#N)[C@H](C2)N1C- InChIKey
PYOFDRKUKHPATO-JLUOOAMSSA-N- Molecular formula
- C32H36N4O9
- Average molar mass
- 620.6 g/mol
- Monoisotopic mass
- 620.24822874
Overview
Saframycin H has been reported in Streptomyces lavendulae with data available.
Names & identifiers
- Preferred name
- Saframycin H
- IUPAC
- N-[[(1R,2S,10R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-hydroxy-2-methyl-4-oxopentanamide
- English name
- saframycin H
- Molecular formula
- C32H36N4O9
- Molecular weight
- 620.65
Names & synonyms
Saframycin H25-Dihydro-25-beta-ketopropylsaframycin A92569-01-2N-(((1R,2S,10R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo(11.7.1.02,11.04,9.015,20)henicosa-4(9),6,15(20),17-tetraen-10-yl)methyl)-2-hydroxy-2-methyl-4-oxopentanamideN-[[(1R,2S,10R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-hydroxy-2-methyl-4-oxopentanamideRefChem:180817Pentanamide, N-((7-cyano-1,5,6,7,9,10,13,14,14a,15-decahydro-2,11-dimethoxy-3,12,16-trimethyl-1,4,10,13-tetraoxo-6,15-imino-4H-isoquino(3,2-b)(3)benzazocin-9-yl)methyl)-2-hydroxy-2-methyl-4-oxo-SCHEMBL29883991DTXSID20919105N-[(7-Cyano-2,11-dimethoxy-3,12,16-trimethyl-1,4,10,13-tetraoxo-1,5,6,7,9,10,13,14,14a,15-decahydro-4H-6,15-epiminoisoquinolino[3,2-b][3]benzazocin-9-yl)methyl]-2-hydroxy-2-methyl-4-oxopentanimidic acidN-{[(6S,9R,14aS,15R)-7-Cyano-2,11-dimethoxy-3,12,16-trimethyl-1,4,10,13-tetraoxo-1,5,6,7,9,10,13,14,14a,15-decahydro-4H-6,15-epiminoisoquinolino[3,2-b][3]benzazocin-9-yl]methyl}-2-hydroxy-2-methyl-4-oxopentanimidic acid
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 183 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 7
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,660
Physicochemical properties
- Boiling point
- 914.5 · 914.5±65.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- pka
- 12.61 · 12.61±0.29(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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