Chlorobiocin

Synonyms:
Chlorobiocin 
Clorobiocin 
MLS000756558
NSC227186
NCI60_001855
RP 18631
SMR000528800
18 631 R.P.
CAS No.:39868-96-7
Properties Computed from Structure:
Molecular Weight 697.12808 [g/mol] 
Molecular Formula C35H37ClN2O11 
XLogP 6.2 
H-Bond Donor 5 
H-Bond Acceptor 12 
Rotatable Bond Count 10 
Tautomer Count 42 
Exact Mass 696.208588 
MonoIsotopic Mass 696.208588 
Topological Polar Surface Area 186 
Heavy Atom Count 49 
Formal Charge 0 
Complexity 1300 
Isotope Atom Count 0 
Defined Atom StereoCenter Count 0 
Undefined Atom StereoCenter Count 4 
Defined Bond StereoCenter Count 0 
Undefined Bond StereoCenter Count 0 
Covalently-Bonded Unit Count 1 
Descriptors Computed from Structure:
IUPAC Name: [6-[8-chloro-2-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]
amino]-4-oxochromen-7-yl]oxy-5-hydroxy-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=CC(=C(C=C5)O)CC=C(C)C)Cl)O
InChI: InChI=1/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26
(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-27(41)29(30(45-6)35(4,
5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39,41,44H,
9H2,1-6H3,(H,38,42)/f/h38H