chempirical

Capreomycin sulfate

C50H92N28O23S2CAS 1405-37-41517.58 g/mol

Open in Covalent MOL file
ONHONHNHONH2ONHOHNONHH2NNHNH2NNHONH2NH2NNHOHNONHONHONHNHONH2OHNHNONH2NH2OHNH2H2NOHSOOOHOHSOOOH
AlcoholAlkeneAmideGuanidineLactamPrimary amineUrea

Properties

Molecular formula
C50H92N28O23S2
Molar mass
1517.58 g/mol
Exact mass
1516.6332 Da
logP
-16.75Crippen estimate
Polar surface area
885.8 Ų
H-bond donors / acceptors
31 / 31
Rotatable bonds
19
Stereocentres
S, S, S, S, S, S, S, Sin SMILES atom order
Double bonds
Z, ZE/Z, in SMILES order

Identifiers

CAS number
1405-37-4
SMILES
C[C@H]1C(=O)N[C@H](C(=O)N/C(=C\NC(=O)N)/C(=O)N[C@H](C(=O)NC[C@@H](C(=O)N1)N)C2CCN=C(N2)N)CNC(=O)CC(CCCN)N.C1CN=C(NC1[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\NC(=O)N)/C(=O)N2)CNC(=O)CC(CCCN)N)CO)N)N.OS(=O)(=O)O.OS(=O)(=O)O
InChIKey
TUATYNXRYJTQTQ-BVRBKCERSA-N
InChI
InChI=1S/C25H44N14O8.C25H44N14O7.2H2O4S/c26-4-1-2-11(27)6-17(41)32-8-14-20(43)35-15(9-34-25(30)47)21(44)39-18(13-3-5-31-24(29)38-13)23(46)33-7-12(28)19(42)37-16(10-40)22(45)36-14;1-11-19(41)36-15(9-32-17(40)7-12(27)3-2-5-26)21(43)37-16(10-34-25(30)46)22(44)39-18(14-4-6-31-24(29)38-14)23(45)33-8-13(28)20(42)35-11;2*1-5(2,3)4/h9,11-14,16,18,40H,1-8,10,26-28H2,(H,32,41)(H,33,46)(H,35,43)(H,36,45)(H,37,42)(H,39,44)(H3,29,31,38)(H3,30,34,47);10-15,18H,2-9,26-28H2,1H3,(H,32,40)(H,33,45)(H,35,42)(H,36,41)(H,37,43)(H,39,44)(H3,29,31,38)(H3,30,34,46);2*(H2,1,2,3,4)/b15-9-;16-10-;;/t11?,12-,13?,14-,16-,18-;11-,12?,13-,14?,15-,18-;;/m00../s1

Weigh it out

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

Names and synonyms

3 names
  • Capreomycin, sulfate (salt)
  • Capastat sulfate
  • Caprocin

Work with Capreomycin 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

Capreomycin11003-38-692 % similar Sams peptide125911-68-430 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook