(4-NITROPHENYL)METHYL [2S-(2A,4ß,5A,6ß)]-3,3-DIMETHYL-7-OXO-6-(PHENOXYACETAMIDO)-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE 4-OXIDE

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Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key SAJMIKURKVDSPW-MZOKJTKOSA-N
Smiles COC(=O)[C@@]1(N2[C@@H]([C@H](NC(=O)COc3ccccc3)C2=O)[S](=O)C1(C)C)c4ccc(cc4)[N+]([O-])=O
InChI
InChI=1S/C23H23N3O8S/c1-22(2)23(21(29)33-3,14-9-11-15(12-10-14)26(30)31)25-19(28)18(20(25)35(22)32)24-17(27)13-34-16-7-5-4-6-8-16/h4-12,18,20H,13H2,1-3H3,(H,24,27)/t18-,20-,23+,35?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H23N3O8S1
Molecular Weight 501.12
AlogP 2.08
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 148.64
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 41625-65-4
NORMAN SUSDAT
CONTENTS