2-[(19R,22R,23S,24E)-10-chloro-23-hydroxy-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-28-yl]-N-phenylacetamide

C37H42ClN3O6S — CID 166674841

About 2-[(19R,22R,23S,24E)-10-chloro-23-hydroxy-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-28-yl]-N-phenylacetamide

2-[(19R,22R,23S,24E)-10-chloro-23-hydroxy-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-28-yl]-N-phenylacetamide (PubChem CID 166674841) has the molecular formula C37H42ClN3O6S and a molecular weight of 692.28 g/mol. Its IUPAC name is 2-[(19R,22R,23S,24E)-10-chloro-23-hydroxy-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-28-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(19R,22R,23S,24E)-10-chloro-23-hydroxy-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-28-yl]-N-phenylacetamide
• PubChem CID: 166674841
• Molecular Formula: C37H42ClN3O6S
• Molecular Weight: 692.28 g/mol
• Exact Mass: 691.25
• IUPAC Name: 2-[(19R,22R,23S,24E)-10-chloro-23-hydroxy-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-28-yl]-N-phenylacetamide
• SMILES: O=C(CC1CC/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O)Nc1ccccc1
• InChI: InChI=1S/C37H42ClN3O6S/c38-29-16-13-28-24-47-35-18-15-26-21-33(35)41(19-7-6-8-25(28)20-29)23-27-14-17-32(27)34(42)12-5-4-11-31(48(45,46)40-37(26)44)22-36(43)39-30-9-2-1-3-10-30/h1-3,5,9-10,12-13,15-16,18,20-21,27,31-32,34,42H,4,6-8,11,14,17,19,22-24H2,(H,39,43)(H,40,44)/b12-5-/t27-,31?,32+,34-/m0/s1
• InChIKey: VXFYHDXTZHQALA-NWEACKHGSA-N
• XLogP: 6.26
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• 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	6.26
H-Bond Donors ≤ 5	3
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 2-[(19R,22R,23S,24E)-10-chloro-23-hydroxy-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-28-yl]-N-phenylacetamide?

The IUPAC name of 2-[(19R,22R,23S,24E)-10-chloro-23-hydroxy-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-28-yl]-N-phenylacetamide (CID 166674841) is 2-[(19R,22R,23S,24E)-10-chloro-23-hydroxy-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-28-yl]-N-phenylacetamide.

What is the SMILES notation for 2-[(19R,22R,23S,24E)-10-chloro-23-hydroxy-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-28-yl]-N-phenylacetamide?

The canonical SMILES for 2-[(19R,22R,23S,24E)-10-chloro-23-hydroxy-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-28-yl]-N-phenylacetamide is O=C(CC1CC/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O)Nc1ccccc1.

What is the InChIKey of 2-[(19R,22R,23S,24E)-10-chloro-23-hydroxy-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-28-yl]-N-phenylacetamide?

The InChIKey is VXFYHDXTZHQALA-NWEACKHGSA-N. The full InChI is InChI=1S/C37H42ClN3O6S/c38-29-16-13-28-24-47-35-18-15-26-21-33(35)41(19-7-6-8-25(28)20-29)23-27-14-17-32(27)34(42)12-5-4-11-31(48(45,46)40-37(26)44)22-36(43)39-30-9-2-1-3-10-30/h1-3,5,9-10,12-13,15-16,18,20-21,27,31-32,34,42H,4,6-8,11,14,17,19,22-24H2,(H,39,43)(H,40,44)/b12-5-/t27-,31?,32+,34-/m0/s1.

What are the key properties of 2-[(19R,22R,23S,24E)-10-chloro-23-hydroxy-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-28-yl]-N-phenylacetamide?

2-[(19R,22R,23S,24E)-10-chloro-23-hydroxy-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-28-yl]-N-phenylacetamide has a molecular weight of 692.28 g/mol, XLogP of 6.26, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(19R,22R,23S,24E)-10-chloro-23-hydroxy-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-28-yl]-N-phenylacetamide is sourced from PubChem (CID 166674841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).