methyl 17-chloro-5,13,14,22-tetramethyl-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(35)-undecaene-23-carboxylate

C36H41ClN6O3S — CID 162769958

About methyl 17-chloro-5,13,14,22-tetramethyl-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(35)-undecaene-23-carboxylate

methyl 17-chloro-5,13,14,22-tetramethyl-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(35)-undecaene-23-carboxylate (PubChem CID 162769958) has the molecular formula C36H41ClN6O3S and a molecular weight of 673.28 g/mol. Its IUPAC name is methyl 17-chloro-5,13,14,22-tetramethyl-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(35)-undecaene-23-carboxylate.

Molecular Properties

• Compound Name: methyl 17-chloro-5,13,14,22-tetramethyl-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(35)-undecaene-23-carboxylate
• PubChem CID: 162769958
• Molecular Formula: C36H41ClN6O3S
• Molecular Weight: 673.28 g/mol
• Exact Mass: 672.26
• IUPAC Name: methyl 17-chloro-5,13,14,22-tetramethyl-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(35)-undecaene-23-carboxylate
• SMILES: COC(=O)c1c(C)c2c3c(Cl)ccc2n1CCCOc1cc(cc2c1CCCC2)SCc1cc(nn1C)CNCc1nn(C)c(C)c1-3
• InChI: InChI=1S/C36H41ClN6O3S/c1-21-32-30-12-11-28(37)34(32)33-22(2)41(3)40-29(33)19-38-18-24-16-25(42(4)39-24)20-47-26-15-23-9-6-7-10-27(23)31(17-26)46-14-8-13-43(30)35(21)36(44)45-5/h11-12,15-17,38H,6-10,13-14,18-20H2,1-5H3
• InChIKey: NHURCNZHWVRARR-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 88.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.28
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
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-5,13,14,22-tetramethyl-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(35)-undecaene-23-carboxylate?

The IUPAC name of methyl 17-chloro-5,13,14,22-tetramethyl-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(35)-undecaene-23-carboxylate (CID 162769958) is methyl 17-chloro-5,13,14,22-tetramethyl-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(35)-undecaene-23-carboxylate.

What is the SMILES notation for methyl 17-chloro-5,13,14,22-tetramethyl-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(35)-undecaene-23-carboxylate?

The canonical SMILES for methyl 17-chloro-5,13,14,22-tetramethyl-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(35)-undecaene-23-carboxylate is COC(=O)c1c(C)c2c3c(Cl)ccc2n1CCCOc1cc(cc2c1CCCC2)SCc1cc(nn1C)CNCc1nn(C)c(C)c1-3.

What is the InChIKey of methyl 17-chloro-5,13,14,22-tetramethyl-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(35)-undecaene-23-carboxylate?

The InChIKey is NHURCNZHWVRARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41ClN6O3S/c1-21-32-30-12-11-28(37)34(32)33-22(2)41(3)40-29(33)19-38-18-24-16-25(42(4)39-24)20-47-26-15-23-9-6-7-10-27(23)31(17-26)46-14-8-13-43(30)35(21)36(44)45-5/h11-12,15-17,38H,6-10,13-14,18-20H2,1-5H3.

What are the key properties of methyl 17-chloro-5,13,14,22-tetramethyl-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(35)-undecaene-23-carboxylate?

methyl 17-chloro-5,13,14,22-tetramethyl-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(35)-undecaene-23-carboxylate has a molecular weight of 673.28 g/mol, XLogP of 7.08, 1 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 17-chloro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,9,12,13,24-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(35)-undecaene-23-carboxylate is sourced from PubChem (CID 162769958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).