N-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-2-ethyltriazole-4-carboxamide

C36H45ClN6O5S — CID 146261321

About N-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-2-ethyltriazole-4-carboxamide

N-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-2-ethyltriazole-4-carboxamide (PubChem CID 146261321) has the molecular formula C36H45ClN6O5S and a molecular weight of 709.31 g/mol. Its IUPAC name is N-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-2-ethyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-2-ethyltriazole-4-carboxamide
• PubChem CID: 146261321
• Molecular Formula: C36H45ClN6O5S
• Molecular Weight: 709.31 g/mol
• Exact Mass: 708.29
• IUPAC Name: N-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-2-ethyltriazole-4-carboxamide
• SMILES: CCn1ncc(C(=O)NS2(=O)=NC(=O)c3ccc4c(c3)N(Cc3ccc(Cl)cc3CCCCO4)C[C@@H]3CC[C@H]3[C@@H](OC)/C=C/C[C@H](C)C2)n1
• InChI: InChI=1S/C36H45ClN6O5S/c1-4-43-38-20-31(39-43)36(45)41-49(46)23-24(2)8-7-10-33(47-3)30-15-12-28(30)22-42-21-27-11-14-29(37)18-25(27)9-5-6-17-48-34-16-13-26(19-32(34)42)35(44)40-49/h7,10-11,13-14,16,18-20,24,28,30,33H,4-6,8-9,12,15,17,21-23H2,1-3H3,(H,40,41,44,45,46)/b10-7+/t24-,28-,30+,33-,49?/m0/s1
• InChIKey: IDMQHGZGWPTGBI-NANNOTTISA-N
• XLogP: 6.26
• TPSA: 128.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.31
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-2-ethyltriazole-4-carboxamide?

The IUPAC name of N-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-2-ethyltriazole-4-carboxamide (CID 146261321) is N-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-2-ethyltriazole-4-carboxamide.

What is the SMILES notation for N-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-2-ethyltriazole-4-carboxamide?

The canonical SMILES for N-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-2-ethyltriazole-4-carboxamide is CCn1ncc(C(=O)NS2(=O)=NC(=O)c3ccc4c(c3)N(Cc3ccc(Cl)cc3CCCCO4)C[C@@H]3CC[C@H]3[C@@H](OC)/C=C/C[C@H](C)C2)n1.

What is the InChIKey of N-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-2-ethyltriazole-4-carboxamide?

The InChIKey is IDMQHGZGWPTGBI-NANNOTTISA-N. The full InChI is InChI=1S/C36H45ClN6O5S/c1-4-43-38-20-31(39-43)36(45)41-49(46)23-24(2)8-7-10-33(47-3)30-15-12-28(30)22-42-21-27-11-14-29(37)18-25(27)9-5-6-17-48-34-16-13-26(19-32(34)42)35(44)40-49/h7,10-11,13-14,16,18-20,24,28,30,33H,4-6,8-9,12,15,17,21-23H2,1-3H3,(H,40,41,44,45,46)/b10-7+/t24-,28-,30+,33-,49?/m0/s1.

What are the key properties of N-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-2-ethyltriazole-4-carboxamide?

N-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-2-ethyltriazole-4-carboxamide has a molecular weight of 709.31 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(22S,24E,26S,27R,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazapentacyclo[15.14.2.03,8.014,32.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-2-ethyltriazole-4-carboxamide is sourced from PubChem (CID 146261321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).