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

C37H36ClF2N5O3S — CID 164993093

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

17-chloro-2,2-difluoro-5,13,14,22,33-pentamethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,23,29,31,33,35-tridecaene-23-carboxylic acid (PubChem CID 164993093) has the molecular formula C37H36ClF2N5O3S and a molecular weight of 704.24 g/mol. Its IUPAC name is 17-chloro-2,2-difluoro-5,13,14,22,33-pentamethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,23,29,31,33,35-tridecaene-23-carboxylic acid.

Molecular Properties

• Compound Name: 17-chloro-2,2-difluoro-5,13,14,22,33-pentamethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,23,29,31,33,35-tridecaene-23-carboxylic acid
• PubChem CID: 164993093
• Molecular Formula: C37H36ClF2N5O3S
• Molecular Weight: 704.24 g/mol
• Exact Mass: 703.22
• IUPAC Name: 17-chloro-2,2-difluoro-5,13,14,22,33-pentamethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,23,29,31,33,35-tridecaene-23-carboxylic acid
• SMILES: Cc1ccc2c3cc(cc2c1)C(F)(F)Cc1cc(nn1C)CSCc1nn(C)c(C)c1-c1c(Cl)ccc2c(c(C(=O)O)n(C)c12)CCCO3
• InChI: InChI=1S/C37H36ClF2N5O3S/c1-20-8-9-26-22(13-20)14-23-15-31(26)48-12-6-7-27-28-10-11-29(38)33(34(28)43(3)35(27)36(46)47)32-21(2)44(4)42-30(32)19-49-18-24-16-25(45(5)41-24)17-37(23,39)40/h8-11,13-16H,6-7,12,17-19H2,1-5H3,(H,46,47)
• InChIKey: VILBXUUCLDSVMW-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 87.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.24
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 17-chloro-2,2-difluoro-5,13,14,22,33-pentamethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,23,29,31,33,35-tridecaene-23-carboxylic acid (CID 164993093) is 17-chloro-2,2-difluoro-5,13,14,22,33-pentamethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,23,29,31,33,35-tridecaene-23-carboxylic acid.

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

The canonical SMILES for 17-chloro-2,2-difluoro-5,13,14,22,33-pentamethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,23,29,31,33,35-tridecaene-23-carboxylic acid is Cc1ccc2c3cc(cc2c1)C(F)(F)Cc1cc(nn1C)CSCc1nn(C)c(C)c1-c1c(Cl)ccc2c(c(C(=O)O)n(C)c12)CCCO3.

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

The InChIKey is VILBXUUCLDSVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36ClF2N5O3S/c1-20-8-9-26-22(13-20)14-23-15-31(26)48-12-6-7-27-28-10-11-29(38)33(34(28)43(3)35(27)36(46)47)32-21(2)44(4)42-30(32)19-49-18-24-16-25(45(5)41-24)17-37(23,39)40/h8-11,13-16H,6-7,12,17-19H2,1-5H3,(H,46,47).

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

17-chloro-2,2-difluoro-5,13,14,22,33-pentamethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,23,29,31,33,35-tridecaene-23-carboxylic acid has a molecular weight of 704.24 g/mol, XLogP of 8.53, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 17-chloro-2,2-difluoro-5,13,14,22,33-pentamethyl-28-oxa-9-thia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,23,29,31,33,35-tridecaene-23-carboxylic acid is sourced from PubChem (CID 164993093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).