17-chloro-13,14,22-trimethyl-28-oxa-2-thia-5,6,7,11,12,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),5,12,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid

C34H33ClN6O3S — CID 162518919

About 17-chloro-13,14,22-trimethyl-28-oxa-2-thia-5,6,7,11,12,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),5,12,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid

17-chloro-13,14,22-trimethyl-28-oxa-2-thia-5,6,7,11,12,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),5,12,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid (PubChem CID 162518919) has the molecular formula C34H33ClN6O3S and a molecular weight of 641.20 g/mol. Its IUPAC name is 17-chloro-13,14,22-trimethyl-28-oxa-2-thia-5,6,7,11,12,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),5,12,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid.

Molecular Properties

• Compound Name: 17-chloro-13,14,22-trimethyl-28-oxa-2-thia-5,6,7,11,12,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),5,12,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid
• PubChem CID: 162518919
• Molecular Formula: C34H33ClN6O3S
• Molecular Weight: 641.20 g/mol
• Exact Mass: 640.20
• IUPAC Name: 17-chloro-13,14,22-trimethyl-28-oxa-2-thia-5,6,7,11,12,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),5,12,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid
• SMILES: Cc1nn2c(c1C)-c1c(Cl)ccc3c1c(C)c(C(=O)O)n3CCCOc1cc(cc3ccccc13)SCc1cn(nn1)CCC2
• InChI: InChI=1S/C34H33ClN6O3S/c1-20-22(3)37-41-14-6-12-39-18-24(36-38-39)19-45-25-16-23-8-4-5-9-26(23)29(17-25)44-15-7-13-40-28-11-10-27(35)31(32(20)41)30(28)21(2)33(40)34(42)43/h4-5,8-11,16-18H,6-7,12-15,19H2,1-3H3,(H,42,43)
• InChIKey: UYVAFHWTYGHJKQ-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 99.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.20
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 17-chloro-13,14,22-trimethyl-28-oxa-2-thia-5,6,7,11,12,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),5,12,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid?

The IUPAC name of 17-chloro-13,14,22-trimethyl-28-oxa-2-thia-5,6,7,11,12,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),5,12,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid (CID 162518919) is 17-chloro-13,14,22-trimethyl-28-oxa-2-thia-5,6,7,11,12,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),5,12,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid.

What is the SMILES notation for 17-chloro-13,14,22-trimethyl-28-oxa-2-thia-5,6,7,11,12,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),5,12,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid?

The canonical SMILES for 17-chloro-13,14,22-trimethyl-28-oxa-2-thia-5,6,7,11,12,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),5,12,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid is Cc1nn2c(c1C)-c1c(Cl)ccc3c1c(C)c(C(=O)O)n3CCCOc1cc(cc3ccccc13)SCc1cn(nn1)CCC2.

What is the InChIKey of 17-chloro-13,14,22-trimethyl-28-oxa-2-thia-5,6,7,11,12,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),5,12,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid?

The InChIKey is UYVAFHWTYGHJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN6O3S/c1-20-22(3)37-41-14-6-12-39-18-24(36-38-39)19-45-25-16-23-8-4-5-9-26(23)29(17-25)44-15-7-13-40-28-11-10-27(35)31(32(20)41)30(28)21(2)33(40)34(42)43/h4-5,8-11,16-18H,6-7,12-15,19H2,1-3H3,(H,42,43).

What are the key properties of 17-chloro-13,14,22-trimethyl-28-oxa-2-thia-5,6,7,11,12,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),5,12,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid?

17-chloro-13,14,22-trimethyl-28-oxa-2-thia-5,6,7,11,12,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),5,12,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid has a molecular weight of 641.20 g/mol, XLogP of 7.69, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 17-chloro-13,14,22-trimethyl-28-oxa-2-thia-5,6,7,11,12,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),5,12,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid is sourced from PubChem (CID 162518919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).