7-chloro-14-[[(1R,2R)-2-[(E,1S,5S,6R)-1-hydroxy-5-methyl-6-sulfamoylnon-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid

C33H45ClN2O6S — CID 126548601

About 7-chloro-14-[[(1R,2R)-2-[(E,1S,5S,6R)-1-hydroxy-5-methyl-6-sulfamoylnon-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid

7-chloro-14-[[(1R,2R)-2-[(E,1S,5S,6R)-1-hydroxy-5-methyl-6-sulfamoylnon-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid (PubChem CID 126548601) has the molecular formula C33H45ClN2O6S and a molecular weight of 633.25 g/mol. Its IUPAC name is 7-chloro-14-[[(1R,2R)-2-[(E,1S,5S,6R)-1-hydroxy-5-methyl-6-sulfamoylnon-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid.

Molecular Properties

• Compound Name: 7-chloro-14-[[(1R,2R)-2-[(E,1S,5S,6R)-1-hydroxy-5-methyl-6-sulfamoylnon-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid
• PubChem CID: 126548601
• Molecular Formula: C33H45ClN2O6S
• Molecular Weight: 633.25 g/mol
• Exact Mass: 632.27
• IUPAC Name: 7-chloro-14-[[(1R,2R)-2-[(E,1S,5S,6R)-1-hydroxy-5-methyl-6-sulfamoylnon-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid
• SMILES: CCC[C@H]([C@@H](C)C/C=C/[C@H](O)[C@@H]1CC[C@H]1CN1CCCCc2cc(Cl)ccc2COc2ccc(C(=O)O)cc21)S(N)(=O)=O
• InChI: InChI=1S/C33H45ClN2O6S/c1-3-7-32(43(35,40)41)22(2)8-6-10-30(37)28-15-12-25(28)20-36-17-5-4-9-23-18-27(34)14-11-26(23)21-42-31-16-13-24(33(38)39)19-29(31)36/h6,10-11,13-14,16,18-19,22,25,28,30,32,37H,3-5,7-9,12,15,17,20-21H2,1-2H3,(H,38,39)(H2,35,40,41)/b10-6+/t22-,25-,28+,30-,32+/m0/s1
• InChIKey: HFELGLKOAOBRLO-SBUAFVDLSA-N
• XLogP: 6.19
• TPSA: 130.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.25
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-14-[[(1R,2R)-2-[(E,1S,5S,6R)-1-hydroxy-5-methyl-6-sulfamoylnon-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid?

The IUPAC name of 7-chloro-14-[[(1R,2R)-2-[(E,1S,5S,6R)-1-hydroxy-5-methyl-6-sulfamoylnon-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid (CID 126548601) is 7-chloro-14-[[(1R,2R)-2-[(E,1S,5S,6R)-1-hydroxy-5-methyl-6-sulfamoylnon-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid.

What is the SMILES notation for 7-chloro-14-[[(1R,2R)-2-[(E,1S,5S,6R)-1-hydroxy-5-methyl-6-sulfamoylnon-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid?

The canonical SMILES for 7-chloro-14-[[(1R,2R)-2-[(E,1S,5S,6R)-1-hydroxy-5-methyl-6-sulfamoylnon-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid is CCC[C@H]([C@@H](C)C/C=C/[C@H](O)[C@@H]1CC[C@H]1CN1CCCCc2cc(Cl)ccc2COc2ccc(C(=O)O)cc21)S(N)(=O)=O.

What is the InChIKey of 7-chloro-14-[[(1R,2R)-2-[(E,1S,5S,6R)-1-hydroxy-5-methyl-6-sulfamoylnon-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid?

The InChIKey is HFELGLKOAOBRLO-SBUAFVDLSA-N. The full InChI is InChI=1S/C33H45ClN2O6S/c1-3-7-32(43(35,40)41)22(2)8-6-10-30(37)28-15-12-25(28)20-36-17-5-4-9-23-18-27(34)14-11-26(23)21-42-31-16-13-24(33(38)39)19-29(31)36/h6,10-11,13-14,16,18-19,22,25,28,30,32,37H,3-5,7-9,12,15,17,20-21H2,1-2H3,(H,38,39)(H2,35,40,41)/b10-6+/t22-,25-,28+,30-,32+/m0/s1.

What are the key properties of 7-chloro-14-[[(1R,2R)-2-[(E,1S,5S,6R)-1-hydroxy-5-methyl-6-sulfamoylnon-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid?

7-chloro-14-[[(1R,2R)-2-[(E,1S,5S,6R)-1-hydroxy-5-methyl-6-sulfamoylnon-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid has a molecular weight of 633.25 g/mol, XLogP of 6.19, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-14-[[(1R,2R)-2-[(E,1S,5S,6R)-1-hydroxy-5-methyl-6-sulfamoylnon-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid is sourced from PubChem (CID 126548601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).