(22R,23S,24E,27R,28S)-28-benzyl-10-chloro-23-hydroxy-27-methyl-29,29-dioxo-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-31-one

C37H43ClN2O5S — CID 166674946

About (22R,23S,24E,27R,28S)-28-benzyl-10-chloro-23-hydroxy-27-methyl-29,29-dioxo-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-31-one

(22R,23S,24E,27R,28S)-28-benzyl-10-chloro-23-hydroxy-27-methyl-29,29-dioxo-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-31-one (PubChem CID 166674946) has the molecular formula C37H43ClN2O5S and a molecular weight of 663.28 g/mol. Its IUPAC name is (22R,23S,24E,27R,28S)-28-benzyl-10-chloro-23-hydroxy-27-methyl-29,29-dioxo-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-31-one.

Molecular Properties

• Compound Name: (22R,23S,24E,27R,28S)-28-benzyl-10-chloro-23-hydroxy-27-methyl-29,29-dioxo-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-31-one
• PubChem CID: 166674946
• Molecular Formula: C37H43ClN2O5S
• Molecular Weight: 663.28 g/mol
• Exact Mass: 662.26
• IUPAC Name: (22R,23S,24E,27R,28S)-28-benzyl-10-chloro-23-hydroxy-27-methyl-29,29-dioxo-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-31-one
• SMILES: C[C@@H]1C/C=C\[C@H](O)[C@@H]2CCC2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS(=O)(=O)[C@H]1Cc1ccccc1
• InChI: InChI=1S/C37H43ClN2O5S/c1-25-8-7-12-34(41)32-17-14-29(32)23-40-19-6-5-11-27-21-31(38)16-13-30(27)24-45-35-18-15-28(22-33(35)40)37(42)39-46(43,44)36(25)20-26-9-3-2-4-10-26/h2-4,7,9-10,12-13,15-16,18,21-22,25,29,32,34,36,41H,5-6,8,11,14,17,19-20,23-24H2,1H3,(H,39,42)/b12-7-/t25-,29?,32-,34+,36+/m1/s1
• InChIKey: STFFLDKKHGTNEQ-COKDHAIUSA-N
• XLogP: 6.72
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.28
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (22R,23S,24E,27R,28S)-28-benzyl-10-chloro-23-hydroxy-27-methyl-29,29-dioxo-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-31-one?

The IUPAC name of (22R,23S,24E,27R,28S)-28-benzyl-10-chloro-23-hydroxy-27-methyl-29,29-dioxo-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-31-one (CID 166674946) is (22R,23S,24E,27R,28S)-28-benzyl-10-chloro-23-hydroxy-27-methyl-29,29-dioxo-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-31-one.

What is the SMILES notation for (22R,23S,24E,27R,28S)-28-benzyl-10-chloro-23-hydroxy-27-methyl-29,29-dioxo-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-31-one?

The canonical SMILES for (22R,23S,24E,27R,28S)-28-benzyl-10-chloro-23-hydroxy-27-methyl-29,29-dioxo-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-31-one is C[C@@H]1C/C=C\[C@H](O)[C@@H]2CCC2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS(=O)(=O)[C@H]1Cc1ccccc1.

What is the InChIKey of (22R,23S,24E,27R,28S)-28-benzyl-10-chloro-23-hydroxy-27-methyl-29,29-dioxo-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-31-one?

The InChIKey is STFFLDKKHGTNEQ-COKDHAIUSA-N. The full InChI is InChI=1S/C37H43ClN2O5S/c1-25-8-7-12-34(41)32-17-14-29(32)23-40-19-6-5-11-27-21-31(38)16-13-30(27)24-45-35-18-15-28(22-33(35)40)37(42)39-46(43,44)36(25)20-26-9-3-2-4-10-26/h2-4,7,9-10,12-13,15-16,18,21-22,25,29,32,34,36,41H,5-6,8,11,14,17,19-20,23-24H2,1H3,(H,39,42)/b12-7-/t25-,29?,32-,34+,36+/m1/s1.

What are the key properties of (22R,23S,24E,27R,28S)-28-benzyl-10-chloro-23-hydroxy-27-methyl-29,29-dioxo-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-31-one?

(22R,23S,24E,27R,28S)-28-benzyl-10-chloro-23-hydroxy-27-methyl-29,29-dioxo-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-31-one has a molecular weight of 663.28 g/mol, XLogP of 6.72, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (22R,23S,24E,27R,28S)-28-benzyl-10-chloro-23-hydroxy-27-methyl-29,29-dioxo-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-31-one is sourced from PubChem (CID 166674946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).