17-chloro-9-(dimethylsulfamoyl)-33-fluoro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid

C37H39ClFN7O5S2 — CID 166008307

About 17-chloro-9-(dimethylsulfamoyl)-33-fluoro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid

17-chloro-9-(dimethylsulfamoyl)-33-fluoro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid (PubChem CID 166008307) has the molecular formula C37H39ClFN7O5S2 and a molecular weight of 780.35 g/mol. Its IUPAC name is 17-chloro-9-(dimethylsulfamoyl)-33-fluoro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid.

Molecular Properties

• Compound Name: 17-chloro-9-(dimethylsulfamoyl)-33-fluoro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid
• PubChem CID: 166008307
• Molecular Formula: C37H39ClFN7O5S2
• Molecular Weight: 780.35 g/mol
• Exact Mass: 779.21
• IUPAC Name: 17-chloro-9-(dimethylsulfamoyl)-33-fluoro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid
• SMILES: Cc1c(C(=O)O)n2c3ccc(Cl)c(c13)-c1c(nn(C)c1C)CN(S(=O)(=O)N(C)C)Cc1cc(n(C)n1)CSc1cc(c3ccc(F)cc3c1)OCCC2
• InChI: InChI=1S/C37H39ClFN7O5S2/c1-21-33-31-11-10-29(38)35(33)34-22(2)43(5)41-30(34)19-45(53(49,50)42(3)4)18-25-16-26(44(6)40-25)20-52-27-15-23-14-24(39)8-9-28(23)32(17-27)51-13-7-12-46(31)36(21)37(47)48/h8-11,14-17H,7,12-13,18-20H2,1-6H3,(H,47,48)
• InChIKey: WCGODGMSFMNMDL-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 127.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.35
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-chloro-9-(dimethylsulfamoyl)-33-fluoro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid?

The IUPAC name of 17-chloro-9-(dimethylsulfamoyl)-33-fluoro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid (CID 166008307) is 17-chloro-9-(dimethylsulfamoyl)-33-fluoro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid.

What is the SMILES notation for 17-chloro-9-(dimethylsulfamoyl)-33-fluoro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid?

The canonical SMILES for 17-chloro-9-(dimethylsulfamoyl)-33-fluoro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid is Cc1c(C(=O)O)n2c3ccc(Cl)c(c13)-c1c(nn(C)c1C)CN(S(=O)(=O)N(C)C)Cc1cc(n(C)n1)CSc1cc(c3ccc(F)cc3c1)OCCC2.

What is the InChIKey of 17-chloro-9-(dimethylsulfamoyl)-33-fluoro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid?

The InChIKey is WCGODGMSFMNMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClFN7O5S2/c1-21-33-31-11-10-29(38)35(33)34-22(2)43(5)41-30(34)19-45(53(49,50)42(3)4)18-25-16-26(44(6)40-25)20-52-27-15-23-14-24(39)8-9-28(23)32(17-27)51-13-7-12-46(31)36(21)37(47)48/h8-11,14-17H,7,12-13,18-20H2,1-6H3,(H,47,48).

What are the key properties of 17-chloro-9-(dimethylsulfamoyl)-33-fluoro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid?

17-chloro-9-(dimethylsulfamoyl)-33-fluoro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid has a molecular weight of 780.35 g/mol, XLogP of 6.92, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 17-chloro-9-(dimethylsulfamoyl)-33-fluoro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid is sourced from PubChem (CID 166008307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).