methyl 17-chloro-5,9,13,14,22-pentamethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylate

C37H39ClN6O3S — CID 155430803

About methyl 17-chloro-5,9,13,14,22-pentamethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylate

methyl 17-chloro-5,9,13,14,22-pentamethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylate (PubChem CID 155430803) has the molecular formula C37H39ClN6O3S and a molecular weight of 683.28 g/mol. Its IUPAC name is methyl 17-chloro-5,9,13,14,22-pentamethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylate.

Molecular Properties

• Compound Name: methyl 17-chloro-5,9,13,14,22-pentamethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylate
• PubChem CID: 155430803
• Molecular Formula: C37H39ClN6O3S
• Molecular Weight: 683.28 g/mol
• Exact Mass: 682.25
• IUPAC Name: methyl 17-chloro-5,9,13,14,22-pentamethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylate
• SMILES: COC(=O)c1c(C)c2c3c(Cl)ccc2n1CCCOc1cc(cc2ccccc12)SCc1cc(nn1C)CN(C)Cc1nn(C)c(C)c1-3
• InChI: InChI=1S/C37H39ClN6O3S/c1-22-33-31-13-12-29(38)35(33)34-23(2)42(4)40-30(34)20-41(3)19-25-17-26(43(5)39-25)21-48-27-16-24-10-7-8-11-28(24)32(18-27)47-15-9-14-44(31)36(22)37(45)46-6/h7-8,10-13,16-18H,9,14-15,19-21H2,1-6H3
• InChIKey: VEWQJFUOFSHWOM-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 79.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.28
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 17-chloro-5,9,13,14,22-pentamethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylate?

The IUPAC name of methyl 17-chloro-5,9,13,14,22-pentamethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylate (CID 155430803) is methyl 17-chloro-5,9,13,14,22-pentamethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylate.

What is the SMILES notation for methyl 17-chloro-5,9,13,14,22-pentamethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylate?

The canonical SMILES for methyl 17-chloro-5,9,13,14,22-pentamethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylate is COC(=O)c1c(C)c2c3c(Cl)ccc2n1CCCOc1cc(cc2ccccc12)SCc1cc(nn1C)CN(C)Cc1nn(C)c(C)c1-3.

What is the InChIKey of methyl 17-chloro-5,9,13,14,22-pentamethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylate?

The InChIKey is VEWQJFUOFSHWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClN6O3S/c1-22-33-31-13-12-29(38)35(33)34-23(2)42(4)40-30(34)20-41(3)19-25-17-26(43(5)39-25)21-48-27-16-24-10-7-8-11-28(24)32(18-27)47-15-9-14-44(31)36(22)37(45)46-6/h7-8,10-13,16-18H,9,14-15,19-21H2,1-6H3.

What are the key properties of methyl 17-chloro-5,9,13,14,22-pentamethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylate?

methyl 17-chloro-5,9,13,14,22-pentamethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylate has a molecular weight of 683.28 g/mol, XLogP of 7.69, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 17-chloro-5,9,13,14,22-pentamethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylate is sourced from PubChem (CID 155430803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).