17-chloro-33-fluoro-13-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-2,9-dithia-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;ethane

C38H41ClFN5O4S2 — CID 166143472

About 17-chloro-33-fluoro-13-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-2,9-dithia-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;ethane

17-chloro-33-fluoro-13-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-2,9-dithia-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;ethane (PubChem CID 166143472) has the molecular formula C38H41ClFN5O4S2 and a molecular weight of 750.36 g/mol. Its IUPAC name is 17-chloro-33-fluoro-13-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-2,9-dithia-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;ethane.

Molecular Properties

• Compound Name: 17-chloro-33-fluoro-13-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-2,9-dithia-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;ethane
• PubChem CID: 166143472
• Molecular Formula: C38H41ClFN5O4S2
• Molecular Weight: 750.36 g/mol
• Exact Mass: 749.23
• IUPAC Name: 17-chloro-33-fluoro-13-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-2,9-dithia-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;ethane
• SMILES: CC.Cc1c2c(nn1CCO)CSCc1cc(n(C)n1)CSc1cc(c3ccc(F)cc3c1)OCCCc1c(C(=O)O)n(C)c3c-2c(Cl)ccc13
• InChI: InChI=1S/C36H35ClFN5O4S2.C2H6/c1-20-32-30(40-43(20)10-11-44)19-48-17-23-15-24(42(3)39-23)18-49-25-14-21-13-22(38)6-7-26(21)31(16-25)47-12-4-5-27-28-8-9-29(37)33(32)34(28)41(2)35(27)36(45)46;1-2/h6-9,13-16,44H,4-5,10-12,17-19H2,1-3H3,(H,45,46);1-2H3
• InChIKey: CZRKAADBNQPTJM-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 107.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.36
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-33-fluoro-13-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-2,9-dithia-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;ethane?

The IUPAC name of 17-chloro-33-fluoro-13-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-2,9-dithia-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;ethane (CID 166143472) is 17-chloro-33-fluoro-13-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-2,9-dithia-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;ethane.

What is the SMILES notation for 17-chloro-33-fluoro-13-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-2,9-dithia-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;ethane?

The canonical SMILES for 17-chloro-33-fluoro-13-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-2,9-dithia-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;ethane is CC.Cc1c2c(nn1CCO)CSCc1cc(n(C)n1)CSc1cc(c3ccc(F)cc3c1)OCCCc1c(C(=O)O)n(C)c3c-2c(Cl)ccc13.

What is the InChIKey of 17-chloro-33-fluoro-13-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-2,9-dithia-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;ethane?

The InChIKey is CZRKAADBNQPTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClFN5O4S2.C2H6/c1-20-32-30(40-43(20)10-11-44)19-48-17-23-15-24(42(3)39-23)18-49-25-14-21-13-22(38)6-7-26(21)31(16-25)47-12-4-5-27-28-8-9-29(37)33(32)34(28)41(2)35(27)36(45)46;1-2/h6-9,13-16,44H,4-5,10-12,17-19H2,1-3H3,(H,45,46);1-2H3.

What are the key properties of 17-chloro-33-fluoro-13-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-2,9-dithia-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;ethane?

17-chloro-33-fluoro-13-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-2,9-dithia-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;ethane has a molecular weight of 750.36 g/mol, XLogP of 8.80, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 17-chloro-33-fluoro-13-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-2,9-dithia-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;ethane is sourced from PubChem (CID 166143472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).