N-(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-hydroxy-3-phenylpropanamide

C40H48ClN3O6S — CID 163780525

About N-(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-hydroxy-3-phenylpropanamide

N-(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-hydroxy-3-phenylpropanamide (PubChem CID 163780525) has the molecular formula C40H48ClN3O6S and a molecular weight of 734.36 g/mol. Its IUPAC name is N-(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-hydroxy-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-(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-hydroxy-3-phenylpropanamide
• PubChem CID: 163780525
• Molecular Formula: C40H48ClN3O6S
• Molecular Weight: 734.36 g/mol
• Exact Mass: 733.30
• IUPAC Name: N-(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-hydroxy-3-phenylpropanamide
• SMILES: COC1C=CCC(C)CS(=O)(NC(=O)C(O)Cc2ccccc2)=NC(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2CCCCO3)CC2CCC21
• InChI: InChI=1S/C40H48ClN3O6S/c1-27-9-8-13-37(49-2)34-18-15-32(34)25-44-24-31-14-17-33(41)22-29(31)12-6-7-20-50-38-19-16-30(23-35(38)44)39(46)42-51(48,26-27)43-40(47)36(45)21-28-10-4-3-5-11-28/h3-5,8,10-11,13-14,16-17,19,22-23,27,32,34,36-37,45H,6-7,9,12,15,18,20-21,24-26H2,1-2H3,(H,42,43,46,47,48)
• InChIKey: MOEVPVSASOSHJE-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 117.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.36
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(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-hydroxy-3-phenylpropanamide?

The IUPAC name of N-(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-hydroxy-3-phenylpropanamide (CID 163780525) is N-(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-hydroxy-3-phenylpropanamide.

What is the SMILES notation for N-(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-hydroxy-3-phenylpropanamide?

The canonical SMILES for N-(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-hydroxy-3-phenylpropanamide is COC1C=CCC(C)CS(=O)(NC(=O)C(O)Cc2ccccc2)=NC(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2CCCCO3)CC2CCC21.

What is the InChIKey of N-(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-hydroxy-3-phenylpropanamide?

The InChIKey is MOEVPVSASOSHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48ClN3O6S/c1-27-9-8-13-37(49-2)34-18-15-32(34)25-44-24-31-14-17-33(41)22-29(31)12-6-7-20-50-38-19-16-30(23-35(38)44)39(46)42-51(48,26-27)43-40(47)36(45)21-28-10-4-3-5-11-28/h3-5,8,10-11,13-14,16-17,19,22-23,27,32,34,36-37,45H,6-7,9,12,15,18,20-21,24-26H2,1-2H3,(H,42,43,46,47,48).

What are the key properties of N-(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-hydroxy-3-phenylpropanamide?

N-(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-hydroxy-3-phenylpropanamide has a molecular weight of 734.36 g/mol, XLogP of 6.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(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-hydroxy-3-phenylpropanamide is sourced from PubChem (CID 163780525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).