chempirical

Bleomycin sulfate

C55H86N17O25S4+CAS 9041-93-41513.63 g/mol

Open in Covalent MOL file
NNNH2OH2NNHONH2H2NOHNNHNOOOHHOHOOOHOHOOONH2OHONHOHNHOOHNNSNSOHNS+OHOHSOOOH
AcetalAlcoholAmideCarbamateEtherPrimary amineSecondary amine

Properties

Molecular formula
C55H86N17O25S4+
Molar mass
1513.63 g/mol
Exact mass
1512.4864 Da
logP
-8.36Crippen estimate
Polar surface area
701.7 Ų
H-bond donors / acceptors
22 / 33
Rotatable bonds
35
Stereocentres
S, S, S, R, R, S, S, S, S, R, S, S, R, R, R, S, S, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
9041-93-4
SMILES
CC1=C(N=C(N=C1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H]([C@H](C2=CN=CN2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O.OS(=O)(=O)O
InChI
InChI=1S/C55H83N17O21S3.H2O4S/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6;1-5(2,3)4/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88);(H2,1,2,3,4)/p+1/t21-,22+,23+,24-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,53+,54-;/m0./s1

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Names and synonyms

3 names
  • Bleomycin, sulfate (salt)
  • Blenoxane
  • Blexane

Work with Bleomycin sulfate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Phleomycin11006-33-048 % similar Bleomycin A5 hydrochloride55658-47-441 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook