(19R,22R,23S,24E,31R)-10-chloro-31-hydroxy-N-(2-hydroxyethylsulfamoyl)-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),7(12),8,10,24-heptaene-31-carboxamide

C35H47ClN4O8S — CID 139476701

About (19R,22R,23S,24E,31R)-10-chloro-31-hydroxy-N-(2-hydroxyethylsulfamoyl)-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),7(12),8,10,24-heptaene-31-carboxamide

(19R,22R,23S,24E,31R)-10-chloro-31-hydroxy-N-(2-hydroxyethylsulfamoyl)-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),7(12),8,10,24-heptaene-31-carboxamide (PubChem CID 139476701) has the molecular formula C35H47ClN4O8S and a molecular weight of 719.30 g/mol. Its IUPAC name is (19R,22R,23S,24E,31R)-10-chloro-31-hydroxy-N-(2-hydroxyethylsulfamoyl)-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),7(12),8,10,24-heptaene-31-carboxamide.

Molecular Properties

• Compound Name: (19R,22R,23S,24E,31R)-10-chloro-31-hydroxy-N-(2-hydroxyethylsulfamoyl)-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),7(12),8,10,24-heptaene-31-carboxamide
• PubChem CID: 139476701
• Molecular Formula: C35H47ClN4O8S
• Molecular Weight: 719.30 g/mol
• Exact Mass: 718.28
• IUPAC Name: (19R,22R,23S,24E,31R)-10-chloro-31-hydroxy-N-(2-hydroxyethylsulfamoyl)-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),7(12),8,10,24-heptaene-31-carboxamide
• SMILES: CO[C@H]1/C=C\CCN(C)C(=O)C[C@](O)(C(=O)NS(=O)(=O)NCCO)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C35H47ClN4O8S/c1-39-16-5-4-8-31(47-2)29-13-10-25(29)22-40-17-6-3-7-24-19-28(36)12-9-26(24)23-48-32-14-11-27(20-30(32)40)35(44,21-33(39)42)34(43)38-49(45,46)37-15-18-41/h4,8-9,11-12,14,19-20,25,29,31,37,41,44H,3,5-7,10,13,15-18,21-23H2,1-2H3,(H,38,43)/b8-4-/t25-,29+,31-,35+/m0/s1
• InChIKey: JZMUOYRAULXEJW-SPKHKLGSSA-N
• XLogP: 3.04
• TPSA: 157.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.30
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-31-hydroxy-N-(2-hydroxyethylsulfamoyl)-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),7(12),8,10,24-heptaene-31-carboxamide?

The IUPAC name of (19R,22R,23S,24E,31R)-10-chloro-31-hydroxy-N-(2-hydroxyethylsulfamoyl)-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),7(12),8,10,24-heptaene-31-carboxamide (CID 139476701) is (19R,22R,23S,24E,31R)-10-chloro-31-hydroxy-N-(2-hydroxyethylsulfamoyl)-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),7(12),8,10,24-heptaene-31-carboxamide.

What is the SMILES notation for (19R,22R,23S,24E,31R)-10-chloro-31-hydroxy-N-(2-hydroxyethylsulfamoyl)-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),7(12),8,10,24-heptaene-31-carboxamide?

The canonical SMILES for (19R,22R,23S,24E,31R)-10-chloro-31-hydroxy-N-(2-hydroxyethylsulfamoyl)-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),7(12),8,10,24-heptaene-31-carboxamide is CO[C@H]1/C=C\CCN(C)C(=O)C[C@](O)(C(=O)NS(=O)(=O)NCCO)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21.

What is the InChIKey of (19R,22R,23S,24E,31R)-10-chloro-31-hydroxy-N-(2-hydroxyethylsulfamoyl)-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),7(12),8,10,24-heptaene-31-carboxamide?

The InChIKey is JZMUOYRAULXEJW-SPKHKLGSSA-N. The full InChI is InChI=1S/C35H47ClN4O8S/c1-39-16-5-4-8-31(47-2)29-13-10-25(29)22-40-17-6-3-7-24-19-28(36)12-9-26(24)23-48-32-14-11-27(20-30(32)40)35(44,21-33(39)42)34(43)38-49(45,46)37-15-18-41/h4,8-9,11-12,14,19-20,25,29,31,37,41,44H,3,5-7,10,13,15-18,21-23H2,1-2H3,(H,38,43)/b8-4-/t25-,29+,31-,35+/m0/s1.

What are the key properties of (19R,22R,23S,24E,31R)-10-chloro-31-hydroxy-N-(2-hydroxyethylsulfamoyl)-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),7(12),8,10,24-heptaene-31-carboxamide?

(19R,22R,23S,24E,31R)-10-chloro-31-hydroxy-N-(2-hydroxyethylsulfamoyl)-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),7(12),8,10,24-heptaene-31-carboxamide has a molecular weight of 719.30 g/mol, XLogP of 3.04, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23S,24E,31R)-10-chloro-31-hydroxy-N-(2-hydroxyethylsulfamoyl)-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),7(12),8,10,24-heptaene-31-carboxamide is sourced from PubChem (CID 139476701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).