chempirical

Phleomycin

C51H75N17O21S2CAS 11006-33-01326.38 g/mol

Open in Covalent MOL file
NNNH2OH2NNHONH2H2NOHNNHNOOOHHOHOOOHOHOONH2OHOHONHOHNOOHNNSNSONH2OH
AcetalAlcoholAmideEtherKetonePrimary amineSecondary amineSulfide

Properties

Molecular formula
C51H75N17O21S2
Molar mass
1326.38 g/mol
Exact mass
1325.4765 Da
logP
-9.34Crippen estimate
Polar surface area
648.4 Ų
H-bond donors / acceptors
20 / 31
Rotatable bonds
31
Stereocentres
R, S, S, S, S, S, R, R, Sin 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
11006-33-0
SMILES
CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)O[C@H]3[C@@]([C@H]([C@@H]([C@@H](O3)CO)O)O)(C)O[C@H]4[C@@H]([C@]([C@H](C(O4)CO)O)(C(=O)N)O)O)C(=O)NC(C)C(C(C)C(=O)NC(C(=O)C)C(=O)NCCC5=NC(CS5)C6=NC(=CS6)C(=O)N)O
InChIKey
QRBLKGHRWFGINE-UGWAGOLRSA-N
InChI
InChI=1S/C51H75N17O21S2/c1-16-29(65-41(68-38(16)54)21(8-27(53)72)60-9-20(52)39(55)78)44(82)67-31(34(22-10-58-15-61-22)88-49-50(5,36(76)33(74)25(11-69)87-49)89-47-37(77)51(85,48(57)84)35(75)26(12-70)86-47)45(83)62-18(3)32(73)17(2)42(80)66-30(19(4)71)43(81)59-7-6-28-63-24(14-90-28)46-64-23(13-91-46)40(56)79/h10,13,15,17-18,20-21,24-26,30-37,47,49,60,69-70,73-77,85H,6-9,11-12,14,52H2,1-5H3,(H2,53,72)(H2,55,78)(H2,56,79)(H2,57,84)(H,58,61)(H,59,81)(H,62,83)(H,66,80)(H,67,82)(H2,54,65,68)/t17?,18?,20?,21?,24?,25-,26?,30?,31?,32?,33+,34?,35-,36-,37-,47-,49-,50-,51+/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with Phleomycin

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

Bleomycin sulfate9041-93-448 % similar

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

Elsewhere

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