17-chloro-5,9,14,22-tetramethyl-13-(oxan-4-ylmethyl)-28-oxa-2-thia-5,6,9,12,13,22-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid

C41H45ClN6O4S — CID 167328147

About 17-chloro-5,9,14,22-tetramethyl-13-(oxan-4-ylmethyl)-28-oxa-2-thia-5,6,9,12,13,22-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid

17-chloro-5,9,14,22-tetramethyl-13-(oxan-4-ylmethyl)-28-oxa-2-thia-5,6,9,12,13,22-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid (PubChem CID 167328147) has the molecular formula C41H45ClN6O4S and a molecular weight of 753.37 g/mol. Its IUPAC name is 17-chloro-5,9,14,22-tetramethyl-13-(oxan-4-ylmethyl)-28-oxa-2-thia-5,6,9,12,13,22-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid.

Molecular Properties

• Compound Name: 17-chloro-5,9,14,22-tetramethyl-13-(oxan-4-ylmethyl)-28-oxa-2-thia-5,6,9,12,13,22-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid
• PubChem CID: 167328147
• Molecular Formula: C41H45ClN6O4S
• Molecular Weight: 753.37 g/mol
• Exact Mass: 752.29
• IUPAC Name: 17-chloro-5,9,14,22-tetramethyl-13-(oxan-4-ylmethyl)-28-oxa-2-thia-5,6,9,12,13,22-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid
• SMILES: Cc1c2c(nn1CC1CCOCC1)CN(C)Cc1cc(n(C)n1)CSc1cc(c3ccccc3c1)OCCCc1c(C(=O)O)n(C)c3c-2c(Cl)ccc13
• InChI: InChI=1S/C41H45ClN6O4S/c1-25-37-35(44-48(25)21-26-13-16-51-17-14-26)23-45(2)22-28-19-29(47(4)43-28)24-53-30-18-27-8-5-6-9-31(27)36(20-30)52-15-7-10-32-33-11-12-34(42)38(37)39(33)46(3)40(32)41(49)50/h5-6,8-9,11-12,18-20,26H,7,10,13-17,21-24H2,1-4H3,(H,49,50)
• InChIKey: ACAFVFSITZUYIF-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 99.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.37
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	1
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-5,9,14,22-tetramethyl-13-(oxan-4-ylmethyl)-28-oxa-2-thia-5,6,9,12,13,22-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid?

The IUPAC name of 17-chloro-5,9,14,22-tetramethyl-13-(oxan-4-ylmethyl)-28-oxa-2-thia-5,6,9,12,13,22-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid (CID 167328147) is 17-chloro-5,9,14,22-tetramethyl-13-(oxan-4-ylmethyl)-28-oxa-2-thia-5,6,9,12,13,22-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid.

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

The canonical SMILES for 17-chloro-5,9,14,22-tetramethyl-13-(oxan-4-ylmethyl)-28-oxa-2-thia-5,6,9,12,13,22-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid is Cc1c2c(nn1CC1CCOCC1)CN(C)Cc1cc(n(C)n1)CSc1cc(c3ccccc3c1)OCCCc1c(C(=O)O)n(C)c3c-2c(Cl)ccc13.

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

The InChIKey is ACAFVFSITZUYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45ClN6O4S/c1-25-37-35(44-48(25)21-26-13-16-51-17-14-26)23-45(2)22-28-19-29(47(4)43-28)24-53-30-18-27-8-5-6-9-31(27)36(20-30)52-15-7-10-32-33-11-12-34(42)38(37)39(33)46(3)40(32)41(49)50/h5-6,8-9,11-12,18-20,26H,7,10,13-17,21-24H2,1-4H3,(H,49,50).

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

17-chloro-5,9,14,22-tetramethyl-13-(oxan-4-ylmethyl)-28-oxa-2-thia-5,6,9,12,13,22-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid has a molecular weight of 753.37 g/mol, XLogP of 8.26, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 17-chloro-5,9,14,22-tetramethyl-13-(oxan-4-ylmethyl)-28-oxa-2-thia-5,6,9,12,13,22-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid is sourced from PubChem (CID 167328147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).