17-chloro-33-fluoro-5,13,14,22-tetramethyl-9-(1-methylimidazole-2-carbonyl)-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

C40H38ClFN8O4S — CID 166008335

About 17-chloro-33-fluoro-5,13,14,22-tetramethyl-9-(1-methylimidazole-2-carbonyl)-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-(1-methylimidazole-2-carbonyl)-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 166008335) has the molecular formula C40H38ClFN8O4S and a molecular weight of 781.31 g/mol. Its IUPAC name is 17-chloro-33-fluoro-5,13,14,22-tetramethyl-9-(1-methylimidazole-2-carbonyl)-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-(1-methylimidazole-2-carbonyl)-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: 166008335
• Molecular Formula: C40H38ClFN8O4S
• Molecular Weight: 781.31 g/mol
• Exact Mass: 780.24
• IUPAC Name: 17-chloro-33-fluoro-5,13,14,22-tetramethyl-9-(1-methylimidazole-2-carbonyl)-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(=O)c1nccn1C)Cc1cc(n(C)n1)CSc1cc(c3ccc(F)cc3c1)OCCC2
• InChI: InChI=1S/C40H38ClFN8O4S/c1-22-34-32-10-9-30(41)36(34)35-23(2)47(4)45-31(35)20-49(39(51)38-43-11-13-46(38)3)19-26-17-27(48(5)44-26)21-55-28-16-24-15-25(42)7-8-29(24)33(18-28)54-14-6-12-50(32)37(22)40(52)53/h7-11,13,15-18H,6,12,14,19-21H2,1-5H3,(H,52,53)
• InChIKey: NOQYKYNNPURVCR-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 125.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.31
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(1-methylimidazole-2-carbonyl)-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-(1-methylimidazole-2-carbonyl)-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 166008335) is 17-chloro-33-fluoro-5,13,14,22-tetramethyl-9-(1-methylimidazole-2-carbonyl)-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-(1-methylimidazole-2-carbonyl)-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-(1-methylimidazole-2-carbonyl)-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(=O)c1nccn1C)Cc1cc(n(C)n1)CSc1cc(c3ccc(F)cc3c1)OCCC2.

What is the InChIKey of 17-chloro-33-fluoro-5,13,14,22-tetramethyl-9-(1-methylimidazole-2-carbonyl)-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 NOQYKYNNPURVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38ClFN8O4S/c1-22-34-32-10-9-30(41)36(34)35-23(2)47(4)45-31(35)20-49(39(51)38-43-11-13-46(38)3)19-26-17-27(48(5)44-26)21-55-28-16-24-15-25(42)7-8-29(24)33(18-28)54-14-6-12-50(32)37(22)40(52)53/h7-11,13,15-18H,6,12,14,19-21H2,1-5H3,(H,52,53).

What are the key properties of 17-chloro-33-fluoro-5,13,14,22-tetramethyl-9-(1-methylimidazole-2-carbonyl)-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-(1-methylimidazole-2-carbonyl)-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 781.31 g/mol, XLogP of 7.69, 2 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 17-chloro-33-fluoro-5,13,14,22-tetramethyl-9-(1-methylimidazole-2-carbonyl)-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 166008335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).