2-[(19R,22R,23S,24Z,28S)-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]acetonitrile

C31H36ClN3O5S — CID 166674273

About 2-[(19R,22R,23S,24Z,28S)-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]acetonitrile

2-[(19R,22R,23S,24Z,28S)-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]acetonitrile (PubChem CID 166674273) has the molecular formula C31H36ClN3O5S and a molecular weight of 598.17 g/mol. Its IUPAC name is 2-[(19R,22R,23S,24Z,28S)-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]acetonitrile.

Molecular Properties

• Compound Name: 2-[(19R,22R,23S,24Z,28S)-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]acetonitrile
• PubChem CID: 166674273
• Molecular Formula: C31H36ClN3O5S
• Molecular Weight: 598.17 g/mol
• Exact Mass: 597.21
• IUPAC Name: 2-[(19R,22R,23S,24Z,28S)-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]acetonitrile
• SMILES: N#CC[C@@H]1CC/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C31H36ClN3O5S/c32-25-11-8-24-20-40-30-13-10-22-18-28(30)35(16-4-3-5-21(24)17-25)19-23-9-12-27(23)29(36)7-2-1-6-26(14-15-33)41(38,39)34-31(22)37/h2,7-8,10-11,13,17-18,23,26-27,29,36H,1,3-6,9,12,14,16,19-20H2,(H,34,37)/b7-2-/t23-,26-,27+,29-/m0/s1
• InChIKey: IGTDNDCIUTVLEC-DFUWZLMLSA-N
• XLogP: 5.14
• TPSA: 119.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.17
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
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,24Z,28S)-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]acetonitrile?

The IUPAC name of 2-[(19R,22R,23S,24Z,28S)-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]acetonitrile (CID 166674273) is 2-[(19R,22R,23S,24Z,28S)-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]acetonitrile.

What is the SMILES notation for 2-[(19R,22R,23S,24Z,28S)-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]acetonitrile?

The canonical SMILES for 2-[(19R,22R,23S,24Z,28S)-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]acetonitrile is N#CC[C@@H]1CC/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of 2-[(19R,22R,23S,24Z,28S)-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]acetonitrile?

The InChIKey is IGTDNDCIUTVLEC-DFUWZLMLSA-N. The full InChI is InChI=1S/C31H36ClN3O5S/c32-25-11-8-24-20-40-30-13-10-22-18-28(30)35(16-4-3-5-21(24)17-25)19-23-9-12-27(23)29(36)7-2-1-6-26(14-15-33)41(38,39)34-31(22)37/h2,7-8,10-11,13,17-18,23,26-27,29,36H,1,3-6,9,12,14,16,19-20H2,(H,34,37)/b7-2-/t23-,26-,27+,29-/m0/s1.

What are the key properties of 2-[(19R,22R,23S,24Z,28S)-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]acetonitrile?

2-[(19R,22R,23S,24Z,28S)-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]acetonitrile has a molecular weight of 598.17 g/mol, XLogP of 5.14, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(19R,22R,23S,24Z,28S)-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]acetonitrile is sourced from PubChem (CID 166674273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).