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

C37H38ClN5O3S — CID 166899158

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

methyl 17-chloro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,11,12,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,12,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylate (PubChem CID 166899158) has the molecular formula C37H38ClN5O3S and a molecular weight of 668.26 g/mol. Its IUPAC name is methyl 17-chloro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,11,12,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,12,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylate.

Molecular Properties

• Compound Name: methyl 17-chloro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,11,12,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,12,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylate
• PubChem CID: 166899158
• Molecular Formula: C37H38ClN5O3S
• Molecular Weight: 668.26 g/mol
• Exact Mass: 667.24
• IUPAC Name: methyl 17-chloro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,11,12,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,12,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylate
• SMILES: COC(=O)c1c2c3ccc(Cl)c(c3n1C)-c1c(C)c(C)nn1CCCc1cc(n(C)n1)CSc1cc(c3ccccc3c1)OCCC2
• InChI: InChI=1S/C37H38ClN5O3S/c1-22-23(2)39-43-16-8-11-25-19-26(42(4)40-25)21-47-27-18-24-10-6-7-12-28(24)32(20-27)46-17-9-13-29-30-14-15-31(38)33(34(22)43)35(30)41(3)36(29)37(44)45-5/h6-7,10,12,14-15,18-20H,8-9,11,13,16-17,21H2,1-5H3
• InChIKey: IGZFOMLPZFEDFP-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 76.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.26
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 17-chloro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,11,12,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,12,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylate?

The IUPAC name of methyl 17-chloro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,11,12,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,12,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylate (CID 166899158) is methyl 17-chloro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,11,12,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,12,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylate.

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

The canonical SMILES for methyl 17-chloro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,11,12,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,12,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylate is COC(=O)c1c2c3ccc(Cl)c(c3n1C)-c1c(C)c(C)nn1CCCc1cc(n(C)n1)CSc1cc(c3ccccc3c1)OCCC2.

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

The InChIKey is IGZFOMLPZFEDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38ClN5O3S/c1-22-23(2)39-43-16-8-11-25-19-26(42(4)40-25)21-47-27-18-24-10-6-7-12-28(24)32(20-27)46-17-9-13-29-30-14-15-31(38)33(34(22)43)35(30)41(3)36(29)37(44)45-5/h6-7,10,12,14-15,18-20H,8-9,11,13,16-17,21H2,1-5H3.

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

methyl 17-chloro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,11,12,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,12,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylate has a molecular weight of 668.26 g/mol, XLogP of 8.24, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 17-chloro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,11,12,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,12,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylate is sourced from PubChem (CID 166899158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).