5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID, 3-[[(AMINOCARBONYL)OXY]METHYL]-7-METHOXY-7-[[6-(METHOXYMETHOXY)-5-[[(4-METHYLPHENYL)SULFONYL]AMINO]-1,6-DIOXOHEXYL]AMINO]-8-OXO-, METHOXYMETHYL ESTER, [6R-[6A,7A,7(R*)]]-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60972133

Structure

InChI Key YBVOYFJRYXRGHG-UHFFFAOYSA-N
Smiles O=C(OCC1=C(C(=O)OCOC)N2C(=O)C(OC)(NC(=O)CCCC(NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)OCOC)C2SC1)N
InChI
InChI=1/C27H36N4O13S2/c1-16-8-10-18(11-9-16)46(37,38)30-19(22(33)43-14-39-2)6-5-7-20(32)29-27(41-4)24(35)31-21(23(34)44-15-40-3)17(12-42-26(28)36)13-45-25(27)31/h8-11,19,25,30H,5-7,12-15H2,1-4H3,(H2,28,36)(H,29,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H36N4O13S2
Molecular Weight 688.17
AlogP 1.08
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 17.0
Polar Surface Area 232.67
Heavy Atoms 46.0

Cross References

Resources Reference
CAS NUMBER 56686-90-9
NORMAN SUSDAT
CONTENTS