17-chloro-33-fluoro-12-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid

C37H37ClFN5O4S — CID 156833535

About 17-chloro-33-fluoro-12-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid

17-chloro-33-fluoro-12-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid (PubChem CID 156833535) has the molecular formula C37H37ClFN5O4S and a molecular weight of 702.25 g/mol. Its IUPAC name is 17-chloro-33-fluoro-12-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid.

Molecular Properties

• Compound Name: 17-chloro-33-fluoro-12-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid
• PubChem CID: 156833535
• Molecular Formula: C37H37ClFN5O4S
• Molecular Weight: 702.25 g/mol
• Exact Mass: 701.22
• IUPAC Name: 17-chloro-33-fluoro-12-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid
• SMILES: Cc1nn(CCO)c2c1-c1c(Cl)ccc3c1c(C)c(C(=O)O)n3CCCOc1cc(cc3cc(F)ccc13)CCc1cc(nn1C)CSC2
• InChI: InChI=1S/C37H37ClFN5O4S/c1-21-33-30-10-9-29(38)35(33)34-22(2)40-44(12-13-45)31(34)20-49-19-26-18-27(42(3)41-26)7-5-23-15-24-17-25(39)6-8-28(24)32(16-23)48-14-4-11-43(30)36(21)37(46)47/h6,8-10,15-18,45H,4-5,7,11-14,19-20H2,1-3H3,(H,46,47)
• InChIKey: IFIOOWBTJNAVJE-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 107.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.25
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-12-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid?

The IUPAC name of 17-chloro-33-fluoro-12-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid (CID 156833535) is 17-chloro-33-fluoro-12-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid.

What is the SMILES notation for 17-chloro-33-fluoro-12-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid?

The canonical SMILES for 17-chloro-33-fluoro-12-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid is Cc1nn(CCO)c2c1-c1c(Cl)ccc3c1c(C)c(C(=O)O)n3CCCOc1cc(cc3cc(F)ccc13)CCc1cc(nn1C)CSC2.

What is the InChIKey of 17-chloro-33-fluoro-12-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid?

The InChIKey is IFIOOWBTJNAVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClFN5O4S/c1-21-33-30-10-9-29(38)35(33)34-22(2)40-44(12-13-45)31(34)20-49-19-26-18-27(42(3)41-26)7-5-23-15-24-17-25(39)6-8-28(24)32(16-23)48-14-4-11-43(30)36(21)37(46)47/h6,8-10,15-18,45H,4-5,7,11-14,19-20H2,1-3H3,(H,46,47).

What are the key properties of 17-chloro-33-fluoro-12-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid?

17-chloro-33-fluoro-12-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid has a molecular weight of 702.25 g/mol, XLogP of 7.49, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 17-chloro-33-fluoro-12-(2-hydroxyethyl)-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid is sourced from PubChem (CID 156833535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).