(19R,22R,23S,24E,31R)-10-chloro-31-hydroxy-23-methoxy-28-methyl-N-(4-methylphenyl)sulfonyl-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

C40H48ClN3O7S — CID 139477374

About (19R,22R,23S,24E,31R)-10-chloro-31-hydroxy-23-methoxy-28-methyl-N-(4-methylphenyl)sulfonyl-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-23-methoxy-28-methyl-N-(4-methylphenyl)sulfonyl-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 139477374) has the molecular formula C40H48ClN3O7S and a molecular weight of 750.36 g/mol. Its IUPAC name is (19R,22R,23S,24E,31R)-10-chloro-31-hydroxy-23-methoxy-28-methyl-N-(4-methylphenyl)sulfonyl-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-23-methoxy-28-methyl-N-(4-methylphenyl)sulfonyl-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: 139477374
• Molecular Formula: C40H48ClN3O7S
• Molecular Weight: 750.36 g/mol
• Exact Mass: 749.29
• IUPAC Name: (19R,22R,23S,24E,31R)-10-chloro-31-hydroxy-23-methoxy-28-methyl-N-(4-methylphenyl)sulfonyl-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)c2ccc(C)cc2)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C40H48ClN3O7S/c1-27-10-16-33(17-11-27)52(48,49)42-39(46)40(47)24-38(45)43(2)20-6-5-9-36(50-3)34-18-13-29(34)25-44-21-7-4-8-28-22-32(41)15-12-30(28)26-51-37-19-14-31(40)23-35(37)44/h5,9-12,14-17,19,22-23,29,34,36,47H,4,6-8,13,18,20-21,24-26H2,1-3H3,(H,42,46)/b9-5-/t29-,34+,36-,40+/m0/s1
• InChIKey: ZCZSPQWHWBIMMZ-UHGBLGPRSA-N
• XLogP: 5.91
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.36
LogP ≤ 5	5.91
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 (19R,22R,23S,24E,31R)-10-chloro-31-hydroxy-23-methoxy-28-methyl-N-(4-methylphenyl)sulfonyl-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-23-methoxy-28-methyl-N-(4-methylphenyl)sulfonyl-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 139477374) is (19R,22R,23S,24E,31R)-10-chloro-31-hydroxy-23-methoxy-28-methyl-N-(4-methylphenyl)sulfonyl-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-23-methoxy-28-methyl-N-(4-methylphenyl)sulfonyl-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-23-methoxy-28-methyl-N-(4-methylphenyl)sulfonyl-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)c2ccc(C)cc2)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-23-methoxy-28-methyl-N-(4-methylphenyl)sulfonyl-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 ZCZSPQWHWBIMMZ-UHGBLGPRSA-N. The full InChI is InChI=1S/C40H48ClN3O7S/c1-27-10-16-33(17-11-27)52(48,49)42-39(46)40(47)24-38(45)43(2)20-6-5-9-36(50-3)34-18-13-29(34)25-44-21-7-4-8-28-22-32(41)15-12-30(28)26-51-37-19-14-31(40)23-35(37)44/h5,9-12,14-17,19,22-23,29,34,36,47H,4,6-8,13,18,20-21,24-26H2,1-3H3,(H,42,46)/b9-5-/t29-,34+,36-,40+/m0/s1.

What are the key properties of (19R,22R,23S,24E,31R)-10-chloro-31-hydroxy-23-methoxy-28-methyl-N-(4-methylphenyl)sulfonyl-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-23-methoxy-28-methyl-N-(4-methylphenyl)sulfonyl-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 750.36 g/mol, XLogP of 5.91, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23S,24E,31R)-10-chloro-31-hydroxy-23-methoxy-28-methyl-N-(4-methylphenyl)sulfonyl-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 139477374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).