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]-3-methoxy-3-(methoxymethyl)azetidine-1-carboxamide

C38H51ClN4O7S — CID 170154452

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]-3-methoxy-3-(methoxymethyl)azetidine-1-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]-3-methoxy-3-(methoxymethyl)azetidine-1-carboxamide (PubChem CID 170154452) has the molecular formula C38H51ClN4O7S and a molecular weight of 743.37 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]-3-methoxy-3-(methoxymethyl)azetidine-1-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]-3-methoxy-3-(methoxymethyl)azetidine-1-carboxamide
• PubChem CID: 170154452
• Molecular Formula: C38H51ClN4O7S
• Molecular Weight: 743.37 g/mol
• Exact Mass: 742.32
• 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]-3-methoxy-3-(methoxymethyl)azetidine-1-carboxamide
• SMILES: COCC1(OC)CN(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)C1
• InChI: InChI=1S/C38H51ClN4O7S/c1-26-8-7-10-34(48-3)32-15-12-30(32)21-42-20-29-11-14-31(39)18-27(29)9-5-6-17-50-35-16-13-28(19-33(35)42)36(44)40-51(46,22-26)41-37(45)43-23-38(24-43,49-4)25-47-2/h7,10-11,13-14,16,18-19,26,30,32,34H,5-6,8-9,12,15,17,20-25H2,1-4H3,(H,40,41,44,45,46)/b10-7+/t26-,30-,32+,34-,51?/m0/s1
• InChIKey: UTTHXUDSUMWAOW-CBRPERCSSA-N
• XLogP: 6.28
• TPSA: 119.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.37
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]-3-methoxy-3-(methoxymethyl)azetidine-1-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]-3-methoxy-3-(methoxymethyl)azetidine-1-carboxamide (CID 170154452) 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]-3-methoxy-3-(methoxymethyl)azetidine-1-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]-3-methoxy-3-(methoxymethyl)azetidine-1-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]-3-methoxy-3-(methoxymethyl)azetidine-1-carboxamide is COCC1(OC)CN(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)C1.

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]-3-methoxy-3-(methoxymethyl)azetidine-1-carboxamide?

The InChIKey is UTTHXUDSUMWAOW-CBRPERCSSA-N. The full InChI is InChI=1S/C38H51ClN4O7S/c1-26-8-7-10-34(48-3)32-15-12-30(32)21-42-20-29-11-14-31(39)18-27(29)9-5-6-17-50-35-16-13-28(19-33(35)42)36(44)40-51(46,22-26)41-37(45)43-23-38(24-43,49-4)25-47-2/h7,10-11,13-14,16,18-19,26,30,32,34H,5-6,8-9,12,15,17,20-25H2,1-4H3,(H,40,41,44,45,46)/b10-7+/t26-,30-,32+,34-,51?/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]-3-methoxy-3-(methoxymethyl)azetidine-1-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]-3-methoxy-3-(methoxymethyl)azetidine-1-carboxamide has a molecular weight of 743.37 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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]-3-methoxy-3-(methoxymethyl)azetidine-1-carboxamide is sourced from PubChem (CID 170154452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).