17-chloro-33-fluoro-5,13,14,22-tetramethyl-9-propan-2-yl-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

C38H40ClFN6O3S — CID 152818095

About 17-chloro-33-fluoro-5,13,14,22-tetramethyl-9-propan-2-yl-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-33-fluoro-5,13,14,22-tetramethyl-9-propan-2-yl-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 152818095) has the molecular formula C38H40ClFN6O3S and a molecular weight of 715.30 g/mol. Its IUPAC name is 17-chloro-33-fluoro-5,13,14,22-tetramethyl-9-propan-2-yl-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-33-fluoro-5,13,14,22-tetramethyl-9-propan-2-yl-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: 152818095
• Molecular Formula: C38H40ClFN6O3S
• Molecular Weight: 715.30 g/mol
• Exact Mass: 714.26
• IUPAC Name: 17-chloro-33-fluoro-5,13,14,22-tetramethyl-9-propan-2-yl-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(C(C)C)Cc1cc(n(C)n1)CSc1cc(c3ccc(F)cc3c1)OCCC2
• InChI: InChI=1S/C38H40ClFN6O3S/c1-21(2)45-18-26-16-27(44(6)41-26)20-50-28-15-24-14-25(40)8-9-29(24)33(17-28)49-13-7-12-46-32-11-10-30(39)36(34(32)22(3)37(46)38(47)48)35-23(4)43(5)42-31(35)19-45/h8-11,14-17,21H,7,12-13,18-20H2,1-6H3,(H,47,48)
• InChIKey: SSYXHPMVHFJDIQ-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 90.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.30
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-chloro-33-fluoro-5,13,14,22-tetramethyl-9-propan-2-yl-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-33-fluoro-5,13,14,22-tetramethyl-9-propan-2-yl-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 152818095) is 17-chloro-33-fluoro-5,13,14,22-tetramethyl-9-propan-2-yl-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-33-fluoro-5,13,14,22-tetramethyl-9-propan-2-yl-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-33-fluoro-5,13,14,22-tetramethyl-9-propan-2-yl-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(C(C)C)Cc1cc(n(C)n1)CSc1cc(c3ccc(F)cc3c1)OCCC2.

What is the InChIKey of 17-chloro-33-fluoro-5,13,14,22-tetramethyl-9-propan-2-yl-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 SSYXHPMVHFJDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40ClFN6O3S/c1-21(2)45-18-26-16-27(44(6)41-26)20-50-28-15-24-14-25(40)8-9-29(24)33(17-28)49-13-7-12-46-32-11-10-30(39)36(34(32)22(3)37(46)38(47)48)35-23(4)43(5)42-31(35)19-45/h8-11,14-17,21H,7,12-13,18-20H2,1-6H3,(H,47,48).

What are the key properties of 17-chloro-33-fluoro-5,13,14,22-tetramethyl-9-propan-2-yl-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-33-fluoro-5,13,14,22-tetramethyl-9-propan-2-yl-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 715.30 g/mol, XLogP of 8.52, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 17-chloro-33-fluoro-5,13,14,22-tetramethyl-9-propan-2-yl-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 152818095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).