Bleomycin A5 hydrochloride

C57H90ClN19O21S2CAS 55658-47-41477.03 g/mol

Open in Covalent MOL file
NNNH2OH2NNHONH2NH2OHNNNHOOHOOHOHOOHOOHOONH2OHONHONHHOONHNSNSONHNHNH2OHHCl
AcetalAlcoholAmideCarbamateEtherPrimary amineSecondary amine

Properties

Molecular formula
C57H90ClN19O21S2
Molar mass
1477.03 g/mol
Exact mass
1475.5689 Da
logP
-7.83Crippen estimate
Polar surface area
665.1 Ų
H-bond donors / acceptors
22 / 33
Rotatable bonds
39
Stereocentres
S, S, S, R, R, S, S, S, S, S, 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.

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Identifiers

CAS number
55658-47-4
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)NCCCNCCCCN)O.Cl
InChIKey
NRVKJXFKQWUKCB-GIIHLZIVSA-N
InChI
InChI=1S/C57H89N19O21S2.ClH/c1-22-35(73-48(76-46(22)61)27(14-33(60)80)68-15-26(59)47(62)86)52(90)75-37(43(28-16-65-21-69-28)95-56-45(41(84)39(82)31(17-77)94-56)96-55-42(85)44(97-57(63)92)40(83)32(18-78)93-55)53(91)70-24(3)38(81)23(2)49(87)74-36(25(4)79)51(89)67-13-8-34-71-30(20-98-34)54-72-29(19-99-54)50(88)66-12-7-11-64-10-6-5-9-58;/h16,19-21,23-27,31-32,36-45,55-56,64,68,77-79,81-85H,5-15,17-18,58-59H2,1-4H3,(H2,60,80)(H2,62,86)(H2,63,92)(H,65,69)(H,66,88)(H,67,89)(H,70,91)(H,74,87)(H,75,90)(H2,61,73,76);1H/t23-,24+,25+,26-,27-,31-,32+,36-,37-,38-,39+,40+,41-,42-,43-,44-,45-,55-,56-;/m0./s1

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Names and synonyms

2 names
  • Bleomycinamide, N1-[3-[(4-aminobutyl)amino]propyl]-, hydrochloride (1:?)
  • Bleomycinamide, N1-[3-[(4-aminobutyl)amino]propyl]-, hydrochloride

Work with Bleomycin A5 hydrochloride

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

Elsewhere

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