1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4-nitrophenyl)methyl (5R,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2.1.2 InChI

InChI=1S/C28H25N2O10P/c1-18(31)25-23-16-24(40-41(36,38-21-8-4-2-5-9-21)39-22-10-6-3-7-11-22)26(29(23)27(25)32)28(33)37-17-19-12-14-20(15-13-19)30(34)35/h2-15,18,23,25,31H,16-17H2,1H3/t18-,23-,25-/m1/s1

2.1.3 InChI Key

VVLXPESSYNCTFQ-DVKBMCPXSA-N

2.1.4 Canonical SMILES

CC(C1C2CC(=C(N2C1=O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])OP(=O)(OC4=CC=CC=C4)OC5=CC=CC=C5)O

2.1.5 Isomeric SMILES

C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])OP(=O)(OC4=CC=CC=C4)OC5=CC=CC=C5)O

2.2 Other Identifiers

2.2.1 UNII

FJ9K0JDB31

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 75321-08-3

2. (4-nitrophenyl)methyl (5r,6s)-3-diphenoxyphosphoryloxy-6-[(1r)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

3. Fj9k0jdb31

4. 1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic Acid, 3-((diphenoxyphosphinyl)oxy)-6-((1r)-1-hydroxyethyl)-7-oxo-, (4-nitrophenyl)methyl Ester, (5r,6s)-

5. Unii-fj9k0jdb31

6. Ac-4678

7. Dtxsid60226284

8. Zinc79199012

9. Akos015964877

10. 321n083

11. Q27278018

12. (5r,6s)-3-(diphenoxy-phosphoryloxy)-6-(1-hydroxy-ethyl)-7-oxo-1-aza-bicyclo[3.2.0]hept-2-ene-2-carboxylic Acid 4-nitro-benzyl Ester

13. (5r,6s)-4-nitrobenzyl 3-(diphenoxyphosphoryloxy)-6-((r)-1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

14. P-nitrobenzyl (5r,6s)-2-diphenoxyphosphoryloxy-6-[(r)-1-hydroxyethyl]-1-carbapen-2-em-3-carboxylate

15. P-nitrobenzyl(5r,6s)-2-(diphenylphosphoryloxy)-6-((1r)-1-hydroxyethyl)carbapen-2-em-3-carboxylate

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₂₅N₂O₁₀P
Molecular Weight	580.5 g/mol
XLogP3	4.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	11
Exact Mass	580.12468200 g/mol
Monoisotopic Mass	580.12468200 g/mol
Topological Polar Surface Area	157 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	1030
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

P-Nitrobenzyl 5R,6S-2-Diphenylphosphoryloxy-6

P-Nitrobenzyl 5R,6S-2-Diphenylphosphoryloxy-6

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