(19R,22R,23S,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-(4-morpholin-4-ylbut-1-ynyl)-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

C39H50ClN3O6S — CID 142444793

About (19R,22R,23S,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-(4-morpholin-4-ylbut-1-ynyl)-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

(19R,22R,23S,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-(4-morpholin-4-ylbut-1-ynyl)-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 142444793) has the molecular formula C39H50ClN3O6S and a molecular weight of 724.36 g/mol. Its IUPAC name is (19R,22R,23S,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-(4-morpholin-4-ylbut-1-ynyl)-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: (19R,22R,23S,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-(4-morpholin-4-ylbut-1-ynyl)-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: 142444793
• Molecular Formula: C39H50ClN3O6S
• Molecular Weight: 724.36 g/mol
• Exact Mass: 723.31
• IUPAC Name: (19R,22R,23S,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-(4-morpholin-4-ylbut-1-ynyl)-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]1[C@@H](C)C/C=C\[C@@](O)(C#CCCN2CCOCC2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C39H50ClN3O6S/c1-28-8-7-17-39(45,16-4-6-18-42-20-22-48-23-21-42)35-14-11-32(35)26-43-19-5-3-9-30-24-34(40)13-10-33(30)27-49-37-15-12-31(25-36(37)43)38(44)41-50(46,47)29(28)2/h7,10,12-13,15,17,24-25,28-29,32,35,45H,3,5-6,8-9,11,14,18-23,26-27H2,1-2H3,(H,41,44)/b17-7-/t28-,29+,32-,35+,39-/m0/s1
• InChIKey: LISNVLMMPZUPHP-OQCGFBJPSA-N
• XLogP: 5.59
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.36
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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,23S,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-(4-morpholin-4-ylbut-1-ynyl)-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 (19R,22R,23S,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-(4-morpholin-4-ylbut-1-ynyl)-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 142444793) is (19R,22R,23S,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-(4-morpholin-4-ylbut-1-ynyl)-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 (19R,22R,23S,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-(4-morpholin-4-ylbut-1-ynyl)-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 (19R,22R,23S,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-(4-morpholin-4-ylbut-1-ynyl)-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]1[C@@H](C)C/C=C\[C@@](O)(C#CCCN2CCOCC2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (19R,22R,23S,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-(4-morpholin-4-ylbut-1-ynyl)-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 LISNVLMMPZUPHP-OQCGFBJPSA-N. The full InChI is InChI=1S/C39H50ClN3O6S/c1-28-8-7-17-39(45,16-4-6-18-42-20-22-48-23-21-42)35-14-11-32(35)26-43-19-5-3-9-30-24-34(40)13-10-33(30)27-49-37-15-12-31(25-36(37)43)38(44)41-50(46,47)29(28)2/h7,10,12-13,15,17,24-25,28-29,32,35,45H,3,5-6,8-9,11,14,18-23,26-27H2,1-2H3,(H,41,44)/b17-7-/t28-,29+,32-,35+,39-/m0/s1.

What are the key properties of (19R,22R,23S,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-(4-morpholin-4-ylbut-1-ynyl)-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?

(19R,22R,23S,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-(4-morpholin-4-ylbut-1-ynyl)-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 724.36 g/mol, XLogP of 5.59, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23S,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-(4-morpholin-4-ylbut-1-ynyl)-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 142444793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).