(19R,22R,23S,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-(3-morpholin-4-ylprop-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

C38H48ClN3O6S — CID 142444664

About (19R,22R,23S,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-(3-morpholin-4-ylprop-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-(3-morpholin-4-ylprop-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 142444664) has the molecular formula C38H48ClN3O6S and a molecular weight of 710.34 g/mol. Its IUPAC name is (19R,22R,23S,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-(3-morpholin-4-ylprop-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-(3-morpholin-4-ylprop-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: 142444664
• Molecular Formula: C38H48ClN3O6S
• Molecular Weight: 710.34 g/mol
• Exact Mass: 709.30
• IUPAC Name: (19R,22R,23S,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-(3-morpholin-4-ylprop-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#CCN2CCOCC2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C38H48ClN3O6S/c1-27-7-5-15-38(44,16-6-17-41-19-21-47-22-20-41)34-13-10-31(34)25-42-18-4-3-8-29-23-33(39)12-9-32(29)26-48-36-14-11-30(24-35(36)42)37(43)40-49(45,46)28(27)2/h5,9,11-12,14-15,23-24,27-28,31,34,44H,3-4,7-8,10,13,17-22,25-26H2,1-2H3,(H,40,43)/b15-5-/t27-,28+,31-,34+,38+/m0/s1
• InChIKey: WKROMQAJNJDANV-WEDOZOMWSA-N
• XLogP: 5.20
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.34
LogP ≤ 5	5.20
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-(3-morpholin-4-ylprop-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-(3-morpholin-4-ylprop-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 142444664) is (19R,22R,23S,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-(3-morpholin-4-ylprop-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-(3-morpholin-4-ylprop-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-(3-morpholin-4-ylprop-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#CCN2CCOCC2)[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-(3-morpholin-4-ylprop-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 WKROMQAJNJDANV-WEDOZOMWSA-N. The full InChI is InChI=1S/C38H48ClN3O6S/c1-27-7-5-15-38(44,16-6-17-41-19-21-47-22-20-41)34-13-10-31(34)25-42-18-4-3-8-29-23-33(39)12-9-32(29)26-48-36-14-11-30(24-35(36)42)37(43)40-49(45,46)28(27)2/h5,9,11-12,14-15,23-24,27-28,31,34,44H,3-4,7-8,10,13,17-22,25-26H2,1-2H3,(H,40,43)/b15-5-/t27-,28+,31-,34+,38+/m0/s1.

What are the key properties of (19R,22R,23S,24E,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-(3-morpholin-4-ylprop-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-(3-morpholin-4-ylprop-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 710.34 g/mol, XLogP of 5.20, 1 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-(3-morpholin-4-ylprop-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 142444664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).