(19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(3-piperidin-1-ylprop-1-ynyl)-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

C39H50ClN3O5S — CID 149164372

About (19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(3-piperidin-1-ylprop-1-ynyl)-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

(19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(3-piperidin-1-ylprop-1-ynyl)-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 149164372) has the molecular formula C39H50ClN3O5S and a molecular weight of 708.37 g/mol. Its IUPAC name is (19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(3-piperidin-1-ylprop-1-ynyl)-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: (19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(3-piperidin-1-ylprop-1-ynyl)-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: 149164372
• Molecular Formula: C39H50ClN3O5S
• Molecular Weight: 708.37 g/mol
• Exact Mass: 707.32
• IUPAC Name: (19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(3-piperidin-1-ylprop-1-ynyl)-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]1[C@@H](C)C/C=C\[C@](O)(C#CCN2CCCCC2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C39H50ClN3O5S/c1-28-10-8-18-39(45,19-9-22-42-20-5-3-6-21-42)35-16-13-32(35)26-43-23-7-4-11-30-24-34(40)15-12-33(30)27-48-37-17-14-31(25-36(37)43)38(44)41-49(46,47)29(28)2/h8,12,14-15,17-18,24-25,28-29,32,35,45H,3-7,10-11,13,16,20-23,26-27H2,1-2H3,(H,41,44)/b18-8-/t28-,29+,32-,35+,39-/m0/s1
• InChIKey: LURHLJSTPVXBRE-CFAYCTLRSA-N
• XLogP: 6.35
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.37
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(3-piperidin-1-ylprop-1-ynyl)-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 (19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(3-piperidin-1-ylprop-1-ynyl)-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 149164372) is (19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(3-piperidin-1-ylprop-1-ynyl)-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 (19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(3-piperidin-1-ylprop-1-ynyl)-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 (19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(3-piperidin-1-ylprop-1-ynyl)-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]1[C@@H](C)C/C=C\[C@](O)(C#CCN2CCCCC2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(3-piperidin-1-ylprop-1-ynyl)-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 LURHLJSTPVXBRE-CFAYCTLRSA-N. The full InChI is InChI=1S/C39H50ClN3O5S/c1-28-10-8-18-39(45,19-9-22-42-20-5-3-6-21-42)35-16-13-32(35)26-43-23-7-4-11-30-24-34(40)15-12-33(30)27-48-37-17-14-31(25-36(37)43)38(44)41-49(46,47)29(28)2/h8,12,14-15,17-18,24-25,28-29,32,35,45H,3-7,10-11,13,16,20-23,26-27H2,1-2H3,(H,41,44)/b18-8-/t28-,29+,32-,35+,39-/m0/s1.

What are the key properties of (19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(3-piperidin-1-ylprop-1-ynyl)-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?

(19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(3-piperidin-1-ylprop-1-ynyl)-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 708.37 g/mol, XLogP of 6.35, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23R,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(3-piperidin-1-ylprop-1-ynyl)-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 149164372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).