17-chloro-33-fluoro-12-(2-methoxyethoxymethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),12,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid

C39H41ClFN5O5S — CID 166873806

About 17-chloro-33-fluoro-12-(2-methoxyethoxymethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),12,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid

17-chloro-33-fluoro-12-(2-methoxyethoxymethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),12,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid (PubChem CID 166873806) has the molecular formula C39H41ClFN5O5S and a molecular weight of 746.31 g/mol. Its IUPAC name is 17-chloro-33-fluoro-12-(2-methoxyethoxymethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),12,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid.

Molecular Properties

• Compound Name: 17-chloro-33-fluoro-12-(2-methoxyethoxymethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),12,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid
• PubChem CID: 166873806
• Molecular Formula: C39H41ClFN5O5S
• Molecular Weight: 746.31 g/mol
• Exact Mass: 745.25
• IUPAC Name: 17-chloro-33-fluoro-12-(2-methoxyethoxymethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),12,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid
• SMILES: COCCOCc1nn(C)c2c1CSCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCCc1c(C(=O)O)n(C)c3c-2c(Cl)ccc13
• InChI: InChI=1S/C39H41ClFN5O5S/c1-44-36-30-11-12-32(40)35(36)37-31(33(43-46(37)3)20-50-15-14-49-4)22-52-21-26-19-27(45(2)42-26)9-7-23-16-24-18-25(41)8-10-28(24)34(17-23)51-13-5-6-29(30)38(44)39(47)48/h8,10-12,16-19H,5-7,9,13-15,20-22H2,1-4H3,(H,47,48)
• InChIKey: QJXIDXIADATUOH-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 105.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.31
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-chloro-33-fluoro-12-(2-methoxyethoxymethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),12,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid?

The IUPAC name of 17-chloro-33-fluoro-12-(2-methoxyethoxymethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),12,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid (CID 166873806) is 17-chloro-33-fluoro-12-(2-methoxyethoxymethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),12,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid.

What is the SMILES notation for 17-chloro-33-fluoro-12-(2-methoxyethoxymethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),12,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid?

The canonical SMILES for 17-chloro-33-fluoro-12-(2-methoxyethoxymethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),12,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid is COCCOCc1nn(C)c2c1CSCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCCc1c(C(=O)O)n(C)c3c-2c(Cl)ccc13.

What is the InChIKey of 17-chloro-33-fluoro-12-(2-methoxyethoxymethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),12,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid?

The InChIKey is QJXIDXIADATUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41ClFN5O5S/c1-44-36-30-11-12-32(40)35(36)37-31(33(43-46(37)3)20-50-15-14-49-4)22-52-21-26-19-27(45(2)42-26)9-7-23-16-24-18-25(41)8-10-28(24)34(17-23)51-13-5-6-29(30)38(44)39(47)48/h8,10-12,16-19H,5-7,9,13-15,20-22H2,1-4H3,(H,47,48).

What are the key properties of 17-chloro-33-fluoro-12-(2-methoxyethoxymethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),12,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid?

17-chloro-33-fluoro-12-(2-methoxyethoxymethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),12,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid has a molecular weight of 746.31 g/mol, XLogP of 7.66, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 17-chloro-33-fluoro-12-(2-methoxyethoxymethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,13,14,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),12,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid is sourced from PubChem (CID 166873806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).