Unii-mjw34hdb0D
Basic information
- CAS
66082-27-7- Standard SMILES
COC1=C(C)C(=O)C2=C(C1=O)C1C3CC4=C(C(=O)C(OC)=C(C)C4=O)C(CNC(=O)C(C)=O)N3C(C#N)C(C2)N1C- InChIKey
JNEGMBHBUAJRSX-UHFFFAOYSA-N- Molecular formula
- C29H30N4O8
- Average molar mass
- 562.6 g/mol
- Monoisotopic mass
- 562.20636393
Overview
Unii-mjw34hdb0D has been reported in Streptomyces lavendulae with data available.
Names & identifiers
- Preferred name
- Unii-mjw34hdb0D
- IUPAC
- N-[(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-oxopropanamide
- English name
- saframycin A
- Molecular formula
- C29H30N4O8
- Molecular weight
- 562.57
Names & synonyms
UNII-MJW34HDB0DNSC325663MLS002703055N-[(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-oxopropanamideNeuro_000165CHEMBL1710157DTXSID80984576NCI60_002823SMR001566861N-[(cyano-dimethoxy-trimethyl-tetraoxo-[?]yl)methyl]-2-oxo-propanamideN-[(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-oxopropanamidePropanamide, 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-oxo-
Show more names
NSC 325663saframycin AN-[[(6S)-7α-Cyano-1,5,6,7,9,10,13,14,14aα,15-decahydro-2,11-dimethoxy-3,12,16-trimethyl-1,4,10,13-tetraoxo-6α,15α-epimino-4H-isoquino[3,2-b][3]benzazocin-9β-yl]methyl]-2-oxopropionamidePropanamide, N-[[(6S,7R,9R,14aS,15R)-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-oxo-
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 163 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 5
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,540
Physicochemical properties
- Melting point
- 120 · 120-122 °C
- Density
- 1.44 · 1.440±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 11.77 · 11.770±0.46(predicted)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 34 HDB0D · MJW34HDB0D
Chemistry & industry
Applications
UsesSaframycin A has the effect of anti-Gram-positive bacteria. Saframycin A also has weak activity against Gram-negative bacteria and mycobacteria. Saframycin A has the effect of inhibiting mouse lymphocyte L-1210 with an ID50 of 0.0056 μM[1].
Related reactions
0 records
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Compound notes
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