17-chloro-33-fluoro-5,12,14,22-tetramethyl-9-methylsulfonyl-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(15),13,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid

C36H36ClFN6O5S2 — CID 163491689

About 17-chloro-33-fluoro-5,12,14,22-tetramethyl-9-methylsulfonyl-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(15),13,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid

17-chloro-33-fluoro-5,12,14,22-tetramethyl-9-methylsulfonyl-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(15),13,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid (PubChem CID 163491689) has the molecular formula C36H36ClFN6O5S2 and a molecular weight of 751.31 g/mol. Its IUPAC name is 17-chloro-33-fluoro-5,12,14,22-tetramethyl-9-methylsulfonyl-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(15),13,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid.

Molecular Properties

• Compound Name: 17-chloro-33-fluoro-5,12,14,22-tetramethyl-9-methylsulfonyl-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(15),13,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid
• PubChem CID: 163491689
• Molecular Formula: C36H36ClFN6O5S2
• Molecular Weight: 751.31 g/mol
• Exact Mass: 750.19
• IUPAC Name: 17-chloro-33-fluoro-5,12,14,22-tetramethyl-9-methylsulfonyl-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(15),13,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid
• SMILES: Cc1nn(C)c2c1-c1c(Cl)ccc3c1c(C)c(C(=O)O)n3CCCOc1cc(cc3cc(F)ccc13)SCc1cc(nn1C)CN(S(C)(=O)=O)C2
• InChI: InChI=1S/C36H36ClFN6O5S2/c1-20-32-29-10-9-28(37)34(32)33-21(2)39-42(4)30(33)18-43(51(5,47)48)17-24-15-25(41(3)40-24)19-50-26-14-22-13-23(38)7-8-27(22)31(16-26)49-12-6-11-44(29)35(20)36(45)46/h7-10,13-16H,6,11-12,17-19H2,1-5H3,(H,45,46)
• InChIKey: CNESZHQFGRAXPL-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 124.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.31
LogP ≤ 5	7.07
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-33-fluoro-5,12,14,22-tetramethyl-9-methylsulfonyl-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(15),13,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid?

The IUPAC name of 17-chloro-33-fluoro-5,12,14,22-tetramethyl-9-methylsulfonyl-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(15),13,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid (CID 163491689) is 17-chloro-33-fluoro-5,12,14,22-tetramethyl-9-methylsulfonyl-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(15),13,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid.

What is the SMILES notation for 17-chloro-33-fluoro-5,12,14,22-tetramethyl-9-methylsulfonyl-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(15),13,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid?

The canonical SMILES for 17-chloro-33-fluoro-5,12,14,22-tetramethyl-9-methylsulfonyl-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(15),13,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid is Cc1nn(C)c2c1-c1c(Cl)ccc3c1c(C)c(C(=O)O)n3CCCOc1cc(cc3cc(F)ccc13)SCc1cc(nn1C)CN(S(C)(=O)=O)C2.

What is the InChIKey of 17-chloro-33-fluoro-5,12,14,22-tetramethyl-9-methylsulfonyl-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(15),13,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid?

The InChIKey is CNESZHQFGRAXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClFN6O5S2/c1-20-32-29-10-9-28(37)34(32)33-21(2)39-42(4)30(33)18-43(51(5,47)48)17-24-15-25(41(3)40-24)19-50-26-14-22-13-23(38)7-8-27(22)31(16-26)49-12-6-11-44(29)35(20)36(45)46/h7-10,13-16H,6,11-12,17-19H2,1-5H3,(H,45,46).

What are the key properties of 17-chloro-33-fluoro-5,12,14,22-tetramethyl-9-methylsulfonyl-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(15),13,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid?

17-chloro-33-fluoro-5,12,14,22-tetramethyl-9-methylsulfonyl-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(15),13,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid has a molecular weight of 751.31 g/mol, XLogP of 7.07, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 17-chloro-33-fluoro-5,12,14,22-tetramethyl-9-methylsulfonyl-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(15),13,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid is sourced from PubChem (CID 163491689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).