methyl 17-(iodomethyl)-5,9,14,22-tetramethyl-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-carboxylate

C37H39IN6O3S — CID 167328156

About methyl 17-(iodomethyl)-5,9,14,22-tetramethyl-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-carboxylate

methyl 17-(iodomethyl)-5,9,14,22-tetramethyl-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-carboxylate (PubChem CID 167328156) has the molecular formula C37H39IN6O3S and a molecular weight of 774.73 g/mol. Its IUPAC name is methyl 17-(iodomethyl)-5,9,14,22-tetramethyl-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-carboxylate.

Molecular Properties

• Compound Name: methyl 17-(iodomethyl)-5,9,14,22-tetramethyl-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-carboxylate
• PubChem CID: 167328156
• Molecular Formula: C37H39IN6O3S
• Molecular Weight: 774.73 g/mol
• Exact Mass: 774.18
• IUPAC Name: methyl 17-(iodomethyl)-5,9,14,22-tetramethyl-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-carboxylate
• SMILES: COC(=O)c1c2c3ccc(CI)c(c3n1C)-c1c(n[nH]c1C)CN(C)Cc1cc(n(C)n1)CSc1cc(c3ccccc3c1)OCCC2
• InChI: InChI=1S/C37H39IN6O3S/c1-22-33-31(40-39-22)20-42(2)19-25-16-26(44(4)41-25)21-48-27-15-23-9-6-7-10-28(23)32(17-27)47-14-8-11-29-30-13-12-24(18-38)34(33)35(30)43(3)36(29)37(45)46-5/h6-7,9-10,12-13,15-17H,8,11,14,18-21H2,1-5H3,(H,39,40)
• InChIKey: BCTRAGPZZCNPRK-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 90.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.73
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 17-(iodomethyl)-5,9,14,22-tetramethyl-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-carboxylate?

The IUPAC name of methyl 17-(iodomethyl)-5,9,14,22-tetramethyl-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-carboxylate (CID 167328156) is methyl 17-(iodomethyl)-5,9,14,22-tetramethyl-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-carboxylate.

What is the SMILES notation for methyl 17-(iodomethyl)-5,9,14,22-tetramethyl-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-carboxylate?

The canonical SMILES for methyl 17-(iodomethyl)-5,9,14,22-tetramethyl-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-carboxylate is COC(=O)c1c2c3ccc(CI)c(c3n1C)-c1c(n[nH]c1C)CN(C)Cc1cc(n(C)n1)CSc1cc(c3ccccc3c1)OCCC2.

What is the InChIKey of methyl 17-(iodomethyl)-5,9,14,22-tetramethyl-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-carboxylate?

The InChIKey is BCTRAGPZZCNPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39IN6O3S/c1-22-33-31(40-39-22)20-42(2)19-25-16-26(44(4)41-25)21-48-27-15-23-9-6-7-10-28(23)32(17-27)47-14-8-11-29-30-13-12-24(18-38)34(33)35(30)43(3)36(29)37(45)46-5/h6-7,9-10,12-13,15-17H,8,11,14,18-21H2,1-5H3,(H,39,40).

What are the key properties of methyl 17-(iodomethyl)-5,9,14,22-tetramethyl-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-carboxylate?

methyl 17-(iodomethyl)-5,9,14,22-tetramethyl-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-carboxylate has a molecular weight of 774.73 g/mol, XLogP of 7.73, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 17-(iodomethyl)-5,9,14,22-tetramethyl-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-carboxylate is sourced from PubChem (CID 167328156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).