AZINOMYCIN B

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 051R55X44C
EPA CompTox DTXSID9040421

Structure

InChI Key QIKVYJOCQXXRSJ-PKDLRSQSSA-N
Smiles Cc1cccc2c1cc(cc2C(=O)O[C@H](C(=O)N/C(=C/3[C@H]([C@@H]([C@H]4N3C4)O)OC(=O)C)/C(=O)N/C(=CO)/C(=O)C)[C@@]5(CO5)C)OC
InChI
InChI=1S/C31H33N3O11/c1-14-7-6-8-18-19(14)9-17(42-5)10-20(18)30(41)45-27(31(4)13-43-31)29(40)33-23(28(39)32-21(12-35)15(2)36)24-26(44-16(3)37)25(38)22-11-34(22)24/h6-10,12,22,25-27,35,38H,11,13H2,1-5H3,(H,32,39)(H,33,40)/b21-12-,24-23+/t22-,25+,26+,27+,31-,34?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H33N3O11
Molecular Weight 623.21
AlogP 2.57
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 200.08
Heavy Atoms 45.0

Cross References

Resources Reference
CAS NUMBER 106486-76-4
NORMAN SUSDAT
FDA SRS 051R55X44C
PubChem 14476972
ChemSpider 10270414.0
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