Safracin B
Basic information
- CAS
82029-27-4- Standard SMILES
COC1=C(C)C(=O)C2=C(C1=O)[C@H](CNC(=O)[C@H](C)N)N1[C@@H](O)[C@H]3Cc4cc(C)c(OC)c(O)c4[C@@H]([C@@H]1C2)N3C- InChIKey
GKUZBRIJGIGFKC-XPXFATIHSA-N- Molecular formula
- C28H36N4O7
- Average molar mass
- 540.6 g/mol
- Monoisotopic mass
- 540.2583995
Overview
Safracin B has been reported in Pseudomonas fluorescens with data available.
Names & identifiers
- Preferred name
- Safracin B
- IUPAC
- (2S)-2-amino-N-[[(1S,2S,10R,12S,13R)-12,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamide
Names & synonyms
(2S)-2-amino-N-[[(1S,2S,10R,12S,13R)-12,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl]methyl]propanamideDTXSID4027648482029-27-4(2S)-2-amino-N-(((1S,2S,10R,12S,13R)-12,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo(11.7.1.02,11.04,9.015,20)henicosa-4(9),6,15(20),16,18-pentaen-10-yl)methyl)propanamideRefChem:180810DTXCID50227765Safracin B2-Amino-N-[(12,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-10-yl)methyl]propanamideAntibiotic EM 5519Antibiotic Y 16482alphaEM 5519Antibiotic Y 16482-alpha
Show more names
SCHEMBL20244123EM5519EM-5519Propanamide, 2-amino-N-((6,7,9,10,13,14,14a,15-octahydro-1,7-dihydroxy-2,11-dimethoxy-3,12,16-trimethyl-10,13-dioxo-6,15-imino-5H-isoquino(3,2-b)(3)benzazocin-9-yl)methyl)-N-{[(6R,7S,9R,14aS,15S)-1,7-Dihydroxy-2,11-dimethoxy-3,12,16-trimethyl-10,13-dioxo-6,7,9,10,13,14,14a,15-octahydro-5H-6,15-epiminoisoquinolino[3,2-b][3]benzazocin-9-yl]methyl}-L-alaninamide
Database identifiers
- CAS
82029-27-4、87578-99-2- PubChem CID
- 160294
- DTXSID
DTXSID40276484- EC Number
- 813-929-9
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 155 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 5
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 1,120
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P280, P301+P317, P302+P352, P317, P321, P330, P332+P317, P362+P364, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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