Coumermycin sodium

Synonyms:
Sodium coumermycin A1
Coumermycin sodium [USAN]
Coumermycin A1, sodium deriv
Ro 5-4645/010
1H-Pyrrole-2-carboxylic acid, 5-methyl-3,3-diester with N,N"-bis(7-((6-deoxy-5-C-methyl-4-O-methyl-alpha-L-lyxo-hexopyranosy)oxy)-4-hydroxy-8-methyl-2-oxo-2H-1-benzopyran-3-yl)-3-methyl-1H-pyrrole-2,4-dicarboxamide, sodium salt
27335-31-5
29747-76-0
4575-42-2
87901-11-9
Properties Computed from Structure:
Molecular Weight 1133.06823 [g/mol] 
Molecular Formula C55H59N5NaO20+ 
H-Bond Donor 9 
H-Bond Acceptor 23 
Rotatable Bond Count 16 
Tautomer Count 288 
Exact Mass 1132.365109 
MonoIsotopic Mass 1132.365109 
Topological Polar Surface Area 347 
Heavy Atom Count 81 
Formal Charge 1 
Complexity 2440 
Isotope Atom Count 0 
Defined Atom StereoCenter Count 6 
Undefined Atom StereoCenter Count 2 
Defined Bond StereoCenter Count 0 
Undefined Bond StereoCenter Count 0 
Covalently-Bonded Unit Count 2 
Descriptors Computed from Structure:
IUPAC Name: sodium
[(3R,4S,5R)-5-hydroxy-6-[2-hydroxy-3-[[4-[[2-hydroxy-7-[(3S,4R,
5S)-3-hydroxy-5-methoxy-6,
6-dimethyl-4-(5-methyl1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-4-
oxochromen-3-yl]carbamoyl]-3-methyl1H-pyrrole-2-carbonyl]amino]-8-
methyl-4-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl]
5-methyl-1H-pyrrole-2-carboxylate
Canonical SMILES: CC1=CC=C(N1)C(=O)OC2C(C(OC(C2OC)(C)C)OC3=C(C4=C(C=C3)C(=O)C(=C(O4)O)NC(=
O)C5=CNC(=C5C)C(=O)NC6=C(OC7=C(C6=O)C=CC(=C7C)OC8C(C(C(C(O8)(C)C)OC)OC(=
O)C9=CC=C(N9)C)O)O)C)O.[Na+]
Isomeric SMILES: CC1=CC=C(N1)C(=O)O[C@@H]2[C@@H](C(OC([C@H]2OC)(C)C)OC3=C(C4=C(C=C3)C(=O)
C(=C(O4)O)NC(=O)C5=CNC(=C5C)C(=O)NC6=C(OC7=C(C6=O)C=CC(=C7C)OC8[C@@H](
[C@@H]([C@H](C(O8)(C)C)OC)OC(=O)C9=CC=C(N9)C)O)O)C)O.[Na+]
InChI: InChI=1/C55H59N5O20.Na/c1-21-12-16-29(57-21)48(67)77-42-38(63)52(79-54
(6,
7)44(42)71-10)73-31-18-14-26-36(61)34(50(69)75-40(26)24(31)4)59-46(65)
28-20-56-33(23(28)3)47(66)60-35-37(62)27-15-19-32(25(5)41(27)76-51(35)
70)74-53-39(64)43(45(72-11)55(8,
9)80-53)78-49(68)30-17-13-22(2)58-30;/h12-20,38-39,42-45,52-53,56-58,
63-64,69-70H,1-11H3,(H,59,65)(H,60,66);/q;+1/t38-,39+,42+,43-,44-,45+,
52?,53?;/m0./s1/f/h59-60H;