(19R,22R,23S,24E,31R)-10-chloro-N-(ethylsulfamoyl)-31-hydroxy-23-methoxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),8,10,24-hexaene-31-carboxamide

C35H49ClN4O7S — CID 139477502

About (19R,22R,23S,24E,31R)-10-chloro-N-(ethylsulfamoyl)-31-hydroxy-23-methoxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),8,10,24-hexaene-31-carboxamide

(19R,22R,23S,24E,31R)-10-chloro-N-(ethylsulfamoyl)-31-hydroxy-23-methoxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),8,10,24-hexaene-31-carboxamide (PubChem CID 139477502) has the molecular formula C35H49ClN4O7S and a molecular weight of 705.32 g/mol. Its IUPAC name is (19R,22R,23S,24E,31R)-10-chloro-N-(ethylsulfamoyl)-31-hydroxy-23-methoxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),8,10,24-hexaene-31-carboxamide.

Molecular Properties

• Compound Name: (19R,22R,23S,24E,31R)-10-chloro-N-(ethylsulfamoyl)-31-hydroxy-23-methoxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),8,10,24-hexaene-31-carboxamide
• PubChem CID: 139477502
• Molecular Formula: C35H49ClN4O7S
• Molecular Weight: 705.32 g/mol
• Exact Mass: 704.30
• IUPAC Name: (19R,22R,23S,24E,31R)-10-chloro-N-(ethylsulfamoyl)-31-hydroxy-23-methoxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),8,10,24-hexaene-31-carboxamide
• SMILES: CCNS(=O)(=O)NC(=O)[C@@]1(O)CC(=O)N(C)CC/C=C\[C@H](OC)[C@@H]2CC[C@H]2CN2CCCCC3C=C(Cl)C=CC3COc3ccc1cc32
• InChI: InChI=1S/C35H49ClN4O7S/c1-4-37-48(44,45)38-34(42)35(43)21-33(41)39(2)17-7-6-10-31(46-3)29-15-12-25(29)22-40-18-8-5-9-24-19-28(36)14-11-26(24)23-47-32-16-13-27(35)20-30(32)40/h6,10-11,13-14,16,19-20,24-26,29,31,37,43H,4-5,7-9,12,15,17-18,21-23H2,1-3H3,(H,38,42)/b10-6-/t24?,25-,26?,29+,31-,35+/m0/s1
• InChIKey: JVHFFGRKVJKRLQ-VSENMBPASA-N
• XLogP: 3.99
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.32
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
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 (19R,22R,23S,24E,31R)-10-chloro-N-(ethylsulfamoyl)-31-hydroxy-23-methoxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),8,10,24-hexaene-31-carboxamide?

The IUPAC name of (19R,22R,23S,24E,31R)-10-chloro-N-(ethylsulfamoyl)-31-hydroxy-23-methoxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),8,10,24-hexaene-31-carboxamide (CID 139477502) is (19R,22R,23S,24E,31R)-10-chloro-N-(ethylsulfamoyl)-31-hydroxy-23-methoxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),8,10,24-hexaene-31-carboxamide.

What is the SMILES notation for (19R,22R,23S,24E,31R)-10-chloro-N-(ethylsulfamoyl)-31-hydroxy-23-methoxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),8,10,24-hexaene-31-carboxamide?

The canonical SMILES for (19R,22R,23S,24E,31R)-10-chloro-N-(ethylsulfamoyl)-31-hydroxy-23-methoxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),8,10,24-hexaene-31-carboxamide is CCNS(=O)(=O)NC(=O)[C@@]1(O)CC(=O)N(C)CC/C=C\[C@H](OC)[C@@H]2CC[C@H]2CN2CCCCC3C=C(Cl)C=CC3COc3ccc1cc32.

What is the InChIKey of (19R,22R,23S,24E,31R)-10-chloro-N-(ethylsulfamoyl)-31-hydroxy-23-methoxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),8,10,24-hexaene-31-carboxamide?

The InChIKey is JVHFFGRKVJKRLQ-VSENMBPASA-N. The full InChI is InChI=1S/C35H49ClN4O7S/c1-4-37-48(44,45)38-34(42)35(43)21-33(41)39(2)17-7-6-10-31(46-3)29-15-12-25(29)22-40-18-8-5-9-24-19-28(36)14-11-26(24)23-47-32-16-13-27(35)20-30(32)40/h6,10-11,13-14,16,19-20,24-26,29,31,37,43H,4-5,7-9,12,15,17-18,21-23H2,1-3H3,(H,38,42)/b10-6-/t24?,25-,26?,29+,31-,35+/m0/s1.

What are the key properties of (19R,22R,23S,24E,31R)-10-chloro-N-(ethylsulfamoyl)-31-hydroxy-23-methoxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),8,10,24-hexaene-31-carboxamide?

(19R,22R,23S,24E,31R)-10-chloro-N-(ethylsulfamoyl)-31-hydroxy-23-methoxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),8,10,24-hexaene-31-carboxamide has a molecular weight of 705.32 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23S,24E,31R)-10-chloro-N-(ethylsulfamoyl)-31-hydroxy-23-methoxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),8,10,24-hexaene-31-carboxamide is sourced from PubChem (CID 139477502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).