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]-5-(hydroxymethyl)-1-methylpyrrole-3-carboxamide

C38H47ClN4O6S — CID 170154397

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]-5-(hydroxymethyl)-1-methylpyrrole-3-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]-5-(hydroxymethyl)-1-methylpyrrole-3-carboxamide (PubChem CID 170154397) has the molecular formula C38H47ClN4O6S and a molecular weight of 723.34 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]-5-(hydroxymethyl)-1-methylpyrrole-3-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]-5-(hydroxymethyl)-1-methylpyrrole-3-carboxamide
• PubChem CID: 170154397
• Molecular Formula: C38H47ClN4O6S
• Molecular Weight: 723.34 g/mol
• Exact Mass: 722.29
• 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]-5-(hydroxymethyl)-1-methylpyrrole-3-carboxamide
• SMILES: CO[C@H]1/C=C/C[C@H](C)CS(=O)(NC(=O)c2cc(CO)n(C)c2)=NC(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2CCCCO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C38H47ClN4O6S/c1-25-7-6-9-35(48-3)33-14-11-29(33)22-43-21-28-10-13-31(39)17-26(28)8-4-5-16-49-36-15-12-27(19-34(36)43)37(45)40-50(47,24-25)41-38(46)30-18-32(23-44)42(2)20-30/h6,9-10,12-13,15,17-20,25,29,33,35,44H,4-5,7-8,11,14,16,21-24H2,1-3H3,(H,40,41,45,46,47)/b9-6+/t25-,29-,33+,35-,50?/m0/s1
• InChIKey: UIXHUUVFTALPLL-DDXDSESMSA-N
• XLogP: 6.48
• TPSA: 122.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.34
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
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]-5-(hydroxymethyl)-1-methylpyrrole-3-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]-5-(hydroxymethyl)-1-methylpyrrole-3-carboxamide (CID 170154397) 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]-5-(hydroxymethyl)-1-methylpyrrole-3-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]-5-(hydroxymethyl)-1-methylpyrrole-3-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]-5-(hydroxymethyl)-1-methylpyrrole-3-carboxamide is CO[C@H]1/C=C/C[C@H](C)CS(=O)(NC(=O)c2cc(CO)n(C)c2)=NC(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2CCCCO3)C[C@@H]2CC[C@H]21.

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]-5-(hydroxymethyl)-1-methylpyrrole-3-carboxamide?

The InChIKey is UIXHUUVFTALPLL-DDXDSESMSA-N. The full InChI is InChI=1S/C38H47ClN4O6S/c1-25-7-6-9-35(48-3)33-14-11-29(33)22-43-21-28-10-13-31(39)17-26(28)8-4-5-16-49-36-15-12-27(19-34(36)43)37(45)40-50(47,24-25)41-38(46)30-18-32(23-44)42(2)20-30/h6,9-10,12-13,15,17-20,25,29,33,35,44H,4-5,7-8,11,14,16,21-24H2,1-3H3,(H,40,41,45,46,47)/b9-6+/t25-,29-,33+,35-,50?/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]-5-(hydroxymethyl)-1-methylpyrrole-3-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]-5-(hydroxymethyl)-1-methylpyrrole-3-carboxamide has a molecular weight of 723.34 g/mol, XLogP of 6.48, 4 rotatable bonds, 2 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]-5-(hydroxymethyl)-1-methylpyrrole-3-carboxamide is sourced from PubChem (CID 170154397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).