Bleomycin B'1
Basic information
- CAS
41138-54-9- Standard SMILES
Cc1c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)nc1C(=O)NC(C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(N)=O)cs2)cs1)C(C)O)C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)c1cnc[nH]1- InChIKey
NYJRSYHHHBHHOR-UHFFFAOYSA-N- Molecular formula
- C50H73N17O21S2
- Average molar mass
- 1,312.4 g/mol
- Monoisotopic mass
- 1,311.46083475
Names & identifiers
- Preferred name
- Bleomycin B'1
- IUPAC
- [2-[2-[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[5-[[1-[2-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate
- English name
- Bleomycinamide
- Molecular formula
- C50H73N17O21S2
- Molecular weight
- 1312.34592
Names & synonyms
Bleomycin B'1Bleomycinamide41138-54-9BRN 0605246SCHEMBL30249829Q59582295Bleomycin B1'
Database identifiers
- CAS
41138-54-9- PubChem CID
- 84052
Properties
Computed structural properties
- XLogP
- -8.9
- Topological polar surface area
- 698 Ų
- Hydrogen bond donors
- 20
- Hydrogen bond acceptors
- 31
- Rotatable bonds
- 32
- Heavy atoms
- 90
- Formal charge
- 0
- Complexity
- 2,450
Physicochemical properties
- Density
- 1 · 1+-.0.1 g/cm3(Predicted)
- pka
- 10.84 · 10.84±0.46(Predicted)
- EWG's Food Scores
- 1 · 1
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Compound notes
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