BACITRACIN

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 58H6RWO52I

Structure

InChI Key KHLIFJVRJNYFGN-UHFFFAOYSA-N
Smiles CCC(C)C(N)C1=NC(CS1)C(=O)NC(CC(C)C)C(=O)NC(CCC(O)=O)C(=O)NC(C(C)CC)C(=O)NC1CCCCNC(=O)C(CC(N)=O)NC(=O)C(CC(O)=O)NC(=O)C(CC2C=NC=N2)NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)C(CCCN)NC1=O)C(C)CC
InChI
InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,39-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)

Physicochemical Descriptors

Property Name Value
Molecular Formula C66H103N17O16S1
Molecular Weight 1421.75
AlogP 8.52
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 17.0
Number of Rotational Bond 31.0
Polar Surface Area 566.29
Heavy Atoms 100.0

Cross References

Resources Reference
CAS NUMBER 1405-87-4
NORMAN SUSDAT
FDA SRS 58H6RWO52I
PubChem 3083712
ChemSpider 2340874.0
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