chempirical

Capreomycin

C50H88N28O15CAS 11003-38-61321.44 g/mol

Open in Covalent MOL file
ONHONHHNONH2ONHOHNONHH2NNHNH2NNHONH2NH2NNHOHNONHONHONHHNONH2OHNHNONH2NH2OHNH2H2N
AlcoholAlkeneAmideGuanidineLactamPrimary amineUrea

Properties

Molecular formula
C50H88N28O15
Molar mass
1321.44 g/mol
Exact mass
1320.6984 Da
logP
-15.44Crippen estimate
Polar surface area
736.6 Ų
H-bond donors / acceptors
27 / 27
Rotatable bonds
19
Stereocentres
S, S, S, S, R, S, R, S, S, S, S, Sin SMILES atom order
Double bonds
E, EE/Z, in SMILES order

Identifiers

CAS number
11003-38-6
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)[C@H]2CCN=C(N2)N)CNC(=O)C[C@H](CCCN)N.C1CN=C(N[C@H]1[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)C[C@H](CCCN)N)CO)N)N
InChIKey
VCOPTHOUUNAYKQ-WBTCAYNUSA-N
InChI
InChI=1S/C25H44N14O8.C25H44N14O7/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/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)/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

4 names
  • Capromycin
  • Capastat
  • Capostatin
  • Capreomicin

Work with Capreomycin

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

Capreomycin sulfate1405-37-492 % similar Sams peptide125911-68-432 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook