17,33-dichloro-12-(2-methoxyethyl)-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

C38H39Cl2N5O4S — CID 156833564

About 17,33-dichloro-12-(2-methoxyethyl)-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

17,33-dichloro-12-(2-methoxyethyl)-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 156833564) has the molecular formula C38H39Cl2N5O4S and a molecular weight of 732.73 g/mol. Its IUPAC name is 17,33-dichloro-12-(2-methoxyethyl)-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: 17,33-dichloro-12-(2-methoxyethyl)-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: 156833564
• Molecular Formula: C38H39Cl2N5O4S
• Molecular Weight: 732.73 g/mol
• Exact Mass: 731.21
• IUPAC Name: 17,33-dichloro-12-(2-methoxyethyl)-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: COCCn1nc(C)c2c1CSCc1cc(n(C)n1)CCc1cc(c3ccc(Cl)cc3c1)OCCCn1c(C(=O)O)c(C)c3c-2c(Cl)ccc31
• InChI: InChI=1S/C38H39Cl2N5O4S/c1-22-34-31-11-10-30(40)36(34)35-23(2)41-45(13-15-48-4)32(35)21-50-20-27-19-28(43(3)42-27)8-6-24-16-25-18-26(39)7-9-29(25)33(17-24)49-14-5-12-44(31)37(22)38(46)47/h7,9-11,16-19H,5-6,8,12-15,20-21H2,1-4H3,(H,46,47)
• InChIKey: LJWPLBPHJGXSMJ-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 96.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.73
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	1
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 17,33-dichloro-12-(2-methoxyethyl)-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 17,33-dichloro-12-(2-methoxyethyl)-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 156833564) is 17,33-dichloro-12-(2-methoxyethyl)-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 17,33-dichloro-12-(2-methoxyethyl)-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 17,33-dichloro-12-(2-methoxyethyl)-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 COCCn1nc(C)c2c1CSCc1cc(n(C)n1)CCc1cc(c3ccc(Cl)cc3c1)OCCCn1c(C(=O)O)c(C)c3c-2c(Cl)ccc31.

What is the InChIKey of 17,33-dichloro-12-(2-methoxyethyl)-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 LJWPLBPHJGXSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39Cl2N5O4S/c1-22-34-31-11-10-30(40)36(34)35-23(2)41-45(13-15-48-4)32(35)21-50-20-27-19-28(43(3)42-27)8-6-24-16-25-18-26(39)7-9-29(25)33(17-24)49-14-5-12-44(31)37(22)38(46)47/h7,9-11,16-19H,5-6,8,12-15,20-21H2,1-4H3,(H,46,47).

What are the key properties of 17,33-dichloro-12-(2-methoxyethyl)-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?

17,33-dichloro-12-(2-methoxyethyl)-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 732.73 g/mol, XLogP of 8.66, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 17,33-dichloro-12-(2-methoxyethyl)-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 156833564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).