CC1C2C(C(=O)N2C(=C1OP(=O)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-])C(C)O
Name: (4-nitrophenyl)methyl (4R,5S,6S)-3-diphenylphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILES: CC1C2C(C(=O)N2C(=C1OP(=O)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-])C(C)O

Molecular Processing

Molecular formula
C29H27N2O8P
Molecular weight
562.52
Exact mass
562.1505
XLogP
3.65
TPSA
136.28
H-bond donors
1
H-bond acceptors
8
Rotatable bonds
9
Heavy atoms
40
Rings
5
Aromatic rings
3
Saturated rings
1
Aliphatic rings
2
Stereo centers
4
Undefined stereo
4
Formal charge
0
Heteroatoms
11
Covalent units
1
Fraction Csp3
0.241
Molar refractivity
145.73

Supplementary Information

InChIKey: DMKZERWLEGTECU-UEUXDIAVSA-N
Synonyme
p-nitrobenzyl (1R,5S,6S)-2-(diphenylphosphoryloxy)-6-[(R)-1-hydroxyethyl)-1-methylcarbapen-2-em-3-carboxylatep-nitrobenzyl (1R,5S,6S)-2-(diphenylphosphoryloxy)-6-[(R)-1-hydroxyethyl]-1-methylcarbapen-2-em-3-carboxylateDMKZERWLEGTECU-UEUXDIAVSA-N4-nitrobenzyl (1R,5S,6S)-2-(diphenylphosphoryloxy)-6-[(1R)-1-hydroxyethyl]-1-methyl -1-carbapen-2-em-3-carboxylatep-nitrobenzyl (1R,5S,6S)-2-diphenylphosphoryloxy-6-[(1R)-1-hydroxyethyl]-1-methyl-1-carbapen-2-em-3-carboxylatep-nitrobenzyl (1R,5S,6S)-2-diphenylphosphoryloxy-6-[(R)-1-hydroxyethyl]-1-methylcarbapen-2-em-3-carboxylatep-nitrobenzyl(1R,5S,6S)-2-(diphenylphosphoryloxy)-6-[(R)-1-hydroxyethyl]-1-methylcarbapen-2-em-3-carboxylate
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