N-[(22S,23S,24E,26S,27R,30R)-6-chloro-23,26-dimethoxy-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-methoxyazetidine-1-carboxamide

C37H49ClN4O7S — CID 153364295

About N-[(22S,23S,24E,26S,27R,30R)-6-chloro-23,26-dimethoxy-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-methoxyazetidine-1-carboxamide

N-[(22S,23S,24E,26S,27R,30R)-6-chloro-23,26-dimethoxy-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-methoxyazetidine-1-carboxamide (PubChem CID 153364295) has the molecular formula C37H49ClN4O7S and a molecular weight of 729.34 g/mol. Its IUPAC name is N-[(22S,23S,24E,26S,27R,30R)-6-chloro-23,26-dimethoxy-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-methoxyazetidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(22S,23S,24E,26S,27R,30R)-6-chloro-23,26-dimethoxy-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-methoxyazetidine-1-carboxamide
• PubChem CID: 153364295
• Molecular Formula: C37H49ClN4O7S
• Molecular Weight: 729.34 g/mol
• Exact Mass: 728.30
• IUPAC Name: N-[(22S,23S,24E,26S,27R,30R)-6-chloro-23,26-dimethoxy-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-methoxyazetidine-1-carboxamide
• SMILES: COC1CN(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@H](OC)[C@H](C)C2)C1
• InChI: InChI=1S/C37H49ClN4O7S/c1-24-23-50(45,40-37(44)42-21-30(22-42)46-2)39-36(43)26-10-13-35-32(18-26)41(19-27-8-11-29(38)17-25(27)7-5-6-16-49-35)20-28-9-12-31(28)34(48-4)15-14-33(24)47-3/h8,10-11,13-15,17-18,24,28,30-31,33-34H,5-7,9,12,16,19-23H2,1-4H3,(H,39,40,43,44,45)/b15-14+/t24-,28+,31-,33+,34+,50?/m1/s1
• InChIKey: UGOUWPHEKPYLBD-IGQKWSBRSA-N
• XLogP: 5.89
• TPSA: 119.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.34
LogP ≤ 5	5.89
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,23S,24E,26S,27R,30R)-6-chloro-23,26-dimethoxy-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-methoxyazetidine-1-carboxamide?

The IUPAC name of N-[(22S,23S,24E,26S,27R,30R)-6-chloro-23,26-dimethoxy-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-methoxyazetidine-1-carboxamide (CID 153364295) is N-[(22S,23S,24E,26S,27R,30R)-6-chloro-23,26-dimethoxy-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-methoxyazetidine-1-carboxamide.

What is the SMILES notation for N-[(22S,23S,24E,26S,27R,30R)-6-chloro-23,26-dimethoxy-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-methoxyazetidine-1-carboxamide?

The canonical SMILES for N-[(22S,23S,24E,26S,27R,30R)-6-chloro-23,26-dimethoxy-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-methoxyazetidine-1-carboxamide is COC1CN(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@H](OC)[C@H](C)C2)C1.

What is the InChIKey of N-[(22S,23S,24E,26S,27R,30R)-6-chloro-23,26-dimethoxy-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-methoxyazetidine-1-carboxamide?

The InChIKey is UGOUWPHEKPYLBD-IGQKWSBRSA-N. The full InChI is InChI=1S/C37H49ClN4O7S/c1-24-23-50(45,40-37(44)42-21-30(22-42)46-2)39-36(43)26-10-13-35-32(18-26)41(19-27-8-11-29(38)17-25(27)7-5-6-16-49-35)20-28-9-12-31(28)34(48-4)15-14-33(24)47-3/h8,10-11,13-15,17-18,24,28,30-31,33-34H,5-7,9,12,16,19-23H2,1-4H3,(H,39,40,43,44,45)/b15-14+/t24-,28+,31-,33+,34+,50?/m1/s1.

What are the key properties of N-[(22S,23S,24E,26S,27R,30R)-6-chloro-23,26-dimethoxy-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-methoxyazetidine-1-carboxamide?

N-[(22S,23S,24E,26S,27R,30R)-6-chloro-23,26-dimethoxy-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-methoxyazetidine-1-carboxamide has a molecular weight of 729.34 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(22S,23S,24E,26S,27R,30R)-6-chloro-23,26-dimethoxy-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-methoxyazetidine-1-carboxamide is sourced from PubChem (CID 153364295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).