17-chloro-12-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-2,38-dithia-6,9,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4,6,11(15),13,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid;ethane

C38H42ClN5O4S2 — CID 166143498

About 17-chloro-12-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-2,38-dithia-6,9,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4,6,11(15),13,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid;ethane

17-chloro-12-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-2,38-dithia-6,9,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4,6,11(15),13,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid;ethane (PubChem CID 166143498) has the molecular formula C38H42ClN5O4S2 and a molecular weight of 732.37 g/mol. Its IUPAC name is 17-chloro-12-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-2,38-dithia-6,9,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4,6,11(15),13,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid;ethane.

Molecular Properties

• Compound Name: 17-chloro-12-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-2,38-dithia-6,9,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4,6,11(15),13,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid;ethane
• PubChem CID: 166143498
• Molecular Formula: C38H42ClN5O4S2
• Molecular Weight: 732.37 g/mol
• Exact Mass: 731.24
• IUPAC Name: 17-chloro-12-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-2,38-dithia-6,9,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4,6,11(15),13,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid;ethane
• SMILES: CC.Cc1nc2sc1CSc1cc(c3ccccc3c1)OCCCc1c(C(=O)O)n(C)c3c(c(Cl)ccc13)-c1c(C)nn(CCO)c1CNC2
• InChI: InChI=1S/C36H36ClN5O4S2.C2H6/c1-20-30-19-47-23-15-22-7-4-5-8-24(22)29(16-23)46-14-6-9-25-26-10-11-27(37)33(34(26)41(3)35(25)36(44)45)32-21(2)40-42(12-13-43)28(32)17-38-18-31(39-20)48-30;1-2/h4-5,7-8,10-11,15-16,38,43H,6,9,12-14,17-19H2,1-3H3,(H,44,45);1-2H3
• InChIKey: XCLSVEZCBOCMBA-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 114.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.37
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	3
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-12-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-2,38-dithia-6,9,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4,6,11(15),13,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid;ethane?

The IUPAC name of 17-chloro-12-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-2,38-dithia-6,9,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4,6,11(15),13,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid;ethane (CID 166143498) is 17-chloro-12-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-2,38-dithia-6,9,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4,6,11(15),13,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid;ethane.

What is the SMILES notation for 17-chloro-12-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-2,38-dithia-6,9,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4,6,11(15),13,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid;ethane?

The canonical SMILES for 17-chloro-12-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-2,38-dithia-6,9,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4,6,11(15),13,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid;ethane is CC.Cc1nc2sc1CSc1cc(c3ccccc3c1)OCCCc1c(C(=O)O)n(C)c3c(c(Cl)ccc13)-c1c(C)nn(CCO)c1CNC2.

What is the InChIKey of 17-chloro-12-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-2,38-dithia-6,9,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4,6,11(15),13,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid;ethane?

The InChIKey is XCLSVEZCBOCMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClN5O4S2.C2H6/c1-20-30-19-47-23-15-22-7-4-5-8-24(22)29(16-23)46-14-6-9-25-26-10-11-27(37)33(34(26)41(3)35(25)36(44)45)32-21(2)40-42(12-13-43)28(32)17-38-18-31(39-20)48-30;1-2/h4-5,7-8,10-11,15-16,38,43H,6,9,12-14,17-19H2,1-3H3,(H,44,45);1-2H3.

What are the key properties of 17-chloro-12-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-2,38-dithia-6,9,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4,6,11(15),13,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid;ethane?

17-chloro-12-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-2,38-dithia-6,9,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4,6,11(15),13,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid;ethane has a molecular weight of 732.37 g/mol, XLogP of 8.55, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 17-chloro-12-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-2,38-dithia-6,9,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4,6,11(15),13,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid;ethane is sourced from PubChem (CID 166143498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).