Basic information
- CAS
65154-36-1- Standard SMILES
Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(=O)O)nc1C(=O)N[C@H](C(=O)NC(C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)[C@@H](C)O)[C@@H](OC1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1cnc[nH]1- InChIKey
LEWBSQHVMFJVKL-FSFWWQNWSA-O- Molecular formula
- C55H83N16O22S3+
- Average molar mass
- 1,416.5 g/mol
- Monoisotopic mass
- 1,415.50299686
Names & identifiers
- Preferred name
- Deamido bleomycin A2
- IUPAC
- 3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2-amino-2-carboxyethyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[(3S,4S,5S,6S)-3-[(2R,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium
Names & synonyms
Deamido bleomycin A265154-36-1
Database identifiers
- CAS
65154-36-1- PubChem CID
- 5488286
Properties
Computed structural properties
- XLogP
- -9.1
- Topological polar surface area
- 679 Ų
- Hydrogen bond donors
- 20
- Hydrogen bond acceptors
- 32
- Rotatable bonds
- 36
- Heavy atoms
- 96
- Formal charge
- 1
- Complexity
- 2,580
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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