N-[(22S,24E,26S,27S,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazahexacyclo[15.14.2.03,8.014,32.026,28.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-5-methylfuran-3-carboxamide

C37H42ClN3O6S — CID 153364420

About N-[(22S,24E,26S,27S,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazahexacyclo[15.14.2.03,8.014,32.026,28.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-5-methylfuran-3-carboxamide

N-[(22S,24E,26S,27S,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazahexacyclo[15.14.2.03,8.014,32.026,28.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-5-methylfuran-3-carboxamide (PubChem CID 153364420) has the molecular formula C37H42ClN3O6S and a molecular weight of 692.28 g/mol. Its IUPAC name is N-[(22S,24E,26S,27S,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazahexacyclo[15.14.2.03,8.014,32.026,28.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-5-methylfuran-3-carboxamide.

Molecular Properties

• Compound Name: N-[(22S,24E,26S,27S,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazahexacyclo[15.14.2.03,8.014,32.026,28.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-5-methylfuran-3-carboxamide
• PubChem CID: 153364420
• Molecular Formula: C37H42ClN3O6S
• Molecular Weight: 692.28 g/mol
• Exact Mass: 691.25
• IUPAC Name: N-[(22S,24E,26S,27S,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazahexacyclo[15.14.2.03,8.014,32.026,28.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-5-methylfuran-3-carboxamide
• SMILES: CO[C@@]12/C=C\C[C@H](C)CS(=O)(NC(=O)c3coc(C)c3)=NC(=O)c3ccc4c(c3)N(Cc3ccc(Cl)cc3CCCCO4)C[C@@H]3CC1[C@H]32
• InChI: InChI=1S/C37H42ClN3O6S/c1-23-7-6-13-37(45-3)31-17-28(34(31)37)20-41-19-27-9-11-30(38)16-25(27)8-4-5-14-46-33-12-10-26(18-32(33)41)35(42)39-48(44,22-23)40-36(43)29-15-24(2)47-21-29/h6,9-13,15-16,18,21,23,28,31,34H,4-5,7-8,14,17,19-20,22H2,1-3H3,(H,39,40,42,43,44)/b13-6-/t23-,28-,31?,34-,37-,48?/m0/s1
• InChIKey: WESIZKNATOSNSL-YTHHLSTHSA-N
• XLogP: 7.16
• TPSA: 110.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.28
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
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-[(22S,24E,26S,27S,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazahexacyclo[15.14.2.03,8.014,32.026,28.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-5-methylfuran-3-carboxamide?

The IUPAC name of N-[(22S,24E,26S,27S,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazahexacyclo[15.14.2.03,8.014,32.026,28.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-5-methylfuran-3-carboxamide (CID 153364420) is N-[(22S,24E,26S,27S,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazahexacyclo[15.14.2.03,8.014,32.026,28.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-5-methylfuran-3-carboxamide.

What is the SMILES notation for N-[(22S,24E,26S,27S,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazahexacyclo[15.14.2.03,8.014,32.026,28.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-5-methylfuran-3-carboxamide?

The canonical SMILES for N-[(22S,24E,26S,27S,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazahexacyclo[15.14.2.03,8.014,32.026,28.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-5-methylfuran-3-carboxamide is CO[C@@]12/C=C\C[C@H](C)CS(=O)(NC(=O)c3coc(C)c3)=NC(=O)c3ccc4c(c3)N(Cc3ccc(Cl)cc3CCCCO4)C[C@@H]3CC1[C@H]32.

What is the InChIKey of N-[(22S,24E,26S,27S,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazahexacyclo[15.14.2.03,8.014,32.026,28.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-5-methylfuran-3-carboxamide?

The InChIKey is WESIZKNATOSNSL-YTHHLSTHSA-N. The full InChI is InChI=1S/C37H42ClN3O6S/c1-23-7-6-13-37(45-3)31-17-28(34(31)37)20-41-19-27-9-11-30(38)16-25(27)8-4-5-14-46-33-12-10-26(18-32(33)41)35(42)39-48(44,22-23)40-36(43)29-15-24(2)47-21-29/h6,9-13,15-16,18,21,23,28,31,34H,4-5,7-8,14,17,19-20,22H2,1-3H3,(H,39,40,42,43,44)/b13-6-/t23-,28-,31?,34-,37-,48?/m0/s1.

What are the key properties of N-[(22S,24E,26S,27S,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazahexacyclo[15.14.2.03,8.014,32.026,28.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-5-methylfuran-3-carboxamide?

N-[(22S,24E,26S,27S,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazahexacyclo[15.14.2.03,8.014,32.026,28.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-5-methylfuran-3-carboxamide has a molecular weight of 692.28 g/mol, XLogP of 7.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(22S,24E,26S,27S,30R)-6-chloro-26-methoxy-22-methyl-18,20-dioxo-13-oxa-20λ6-thia-1,19-diazahexacyclo[15.14.2.03,8.014,32.026,28.027,30]tritriaconta-3(8),4,6,14(32),15,17(33),19,24-octaen-20-yl]-5-methylfuran-3-carboxamide is sourced from PubChem (CID 153364420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).