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1405-37-4

1405-37-4 | Capreomycin, sulfate (salt)

CAS No: 1405-37-4 Catalog No: AG001CJW MDL No:MFCD00079032

Product Description

Catalog Number:
AG001CJW
Chemical Name:
Capreomycin, sulfate (salt)
CAS Number:
1405-37-4
Molecular Formula:
C24H44N14O12S
Molecular Weight:
752.7578
MDL Number:
MFCD00079032
IUPAC Name:
(2S)-2,5-diamino-N-[[(2S,5S,8Z,11S,15S)-15-amino-11-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-8-[(carbamoylamino)methylidene]-2-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadec-5-yl]methyl]pentanamide;sulfuric acid
InChI:
InChI=1S/C24H42N14O8.H2O4S/c25-4-1-2-10(26)17(40)32-7-13-19(42)34-14(8-33-24(29)46)20(43)38-16(12-3-5-30-23(28)37-12)22(45)31-6-11(27)18(41)36-15(9-39)21(44)35-13;1-5(2,3)4/h8,10-13,15-16,39H,1-7,9,25-27H2,(H,31,45)(H,32,40)(H,34,42)(H,35,44)(H,36,41)(H,38,43)(H3,28,30,37)(H3,29,33,46);(H2,1,2,3,4)/b14-8-;/t10-,11-,12?,13-,15-,16-;/m0./s1
InChI Key:
LFFNIXQXRKNZCE-XYHGUWSSSA-N
SMILES:
OS(=O)(=O)O.NCCC[C@@H](C(=O)NC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](N)CNC(=O)[C@@H](NC(=O)/C(=C/NC(=O)N)/NC1=O)C1CCN=C(N1)N)N

Properties

Complexity:
1310  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
5  
Defined Bond Stereocenter Count:
1  
Exact Mass:
752.298g/mol
Formal Charge:
0
Heavy Atom Count:
51  
Hydrogen Bond Acceptor Count:
16  
Hydrogen Bond Donor Count:
16  
Isotope Atom Count:
0
Molecular Weight:
752.762g/mol
Monoisotopic Mass:
752.298g/mol
Rotatable Bond Count:
9  
Topological Polar Surface Area:
461A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0

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