(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[[4-(2-hydroxyethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-9-oxofluoren-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C32H37N3O6+2 — CID 101041247

About (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[[4-(2-hydroxyethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-9-oxofluoren-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[[4-(2-hydroxyethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-9-oxofluoren-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 101041247) has the molecular formula C32H37N3O6+2 and a molecular weight of 559.66 g/mol. Its IUPAC name is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[[4-(2-hydroxyethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-9-oxofluoren-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[[4-(2-hydroxyethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-9-oxofluoren-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 101041247
• Molecular Formula: C32H37N3O6+2
• Molecular Weight: 559.66 g/mol
• Exact Mass: 559.27
• IUPAC Name: (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[[4-(2-hydroxyethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-9-oxofluoren-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)C(=O)c3ccc(C[N+]56CC[N+](CCO)(CC5)CC6)cc3-4)[C@H](C)[C@H]12
• InChI: InChI=1S/C32H36N3O6/c1-18-26(29(32(40)41)33-28(18)27(19(2)37)31(33)39)21-4-6-22-24-15-20(3-5-23(24)30(38)25(22)16-21)17-35-10-7-34(8-11-35,9-12-35)13-14-36/h3-6,15-16,18-19,27-28,36-37H,7-14,17H2,1-2H3/q+1/p+1/t18-,19+,27+,28+,34?,35?/m0/s1
• InChIKey: HNIHOTSDUWKUCV-GZDBSDBOSA-O
• XLogP: 1.70
• TPSA: 115.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.66
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[[4-(2-hydroxyethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-9-oxofluoren-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[[4-(2-hydroxyethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-9-oxofluoren-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 101041247) is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[[4-(2-hydroxyethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-9-oxofluoren-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[[4-(2-hydroxyethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-9-oxofluoren-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[[4-(2-hydroxyethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-9-oxofluoren-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(c3)C(=O)c3ccc(C[N+]56CC[N+](CCO)(CC5)CC6)cc3-4)[C@H](C)[C@H]12.

What is the InChIKey of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[[4-(2-hydroxyethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-9-oxofluoren-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is HNIHOTSDUWKUCV-GZDBSDBOSA-O. The full InChI is InChI=1S/C32H36N3O6/c1-18-26(29(32(40)41)33-28(18)27(19(2)37)31(33)39)21-4-6-22-24-15-20(3-5-23(24)30(38)25(22)16-21)17-35-10-7-34(8-11-35,9-12-35)13-14-36/h3-6,15-16,18-19,27-28,36-37H,7-14,17H2,1-2H3/q+1/p+1/t18-,19+,27+,28+,34?,35?/m0/s1.

What are the key properties of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[[4-(2-hydroxyethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-9-oxofluoren-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[[4-(2-hydroxyethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-9-oxofluoren-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 559.66 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[6-[[4-(2-hydroxyethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-9-oxofluoren-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 101041247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).