(4-NITROPHENYL)METHYL [5R-[5A,6A(R*)]]-6-(1-HYDROXYETHYL)-3-[[2-[[[(4-NITROPHENYL)METHOXY]CARBONYL]AMINO]ETHYL]THIO]-7-OXO-1-AZABICYCLO[3.2.0]HEPT-2-ENE-2-CARBOXYLATE

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

Structure

InChI Key GOIVJQWRIDIJOW-LDHILPOSSA-N
Smiles C[C@@H](O)C1[C@H]2CC(=C(N2C1=O)C(=O)OCc3ccc(cc3)[N+]([O-])=O)SCCNC(=O)OCc4ccc(cc4)[N+]([O-])=O
InChI
InChI=1S/C26H26N4O10S/c1-15(31)22-20-12-21(41-11-10-27-26(34)40-14-17-4-8-19(9-5-17)30(37)38)23(28(20)24(22)32)25(33)39-13-16-2-6-18(7-3-16)29(35)36/h2-9,15,20,22,31H,10-14H2,1H3,(H,27,34)/t15-,20-,22?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H26N4O10S1
Molecular Weight 586.14
AlogP 3.23
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 194.94
Heavy Atoms 41.0

Cross References

Resources Reference
CAS NUMBER 64067-13-6
NORMAN SUSDAT
CONTENTS