(19R,22R,23S,24E)-10-chloro-23-[2-(diethylamino)ethoxy]-28,28-dimethyl-31,31-dioxo-5,27-dioxa-31λ6-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-29-one

C36H50ClN3O6S — CID 167299349

About (19R,22R,23S,24E)-10-chloro-23-[2-(diethylamino)ethoxy]-28,28-dimethyl-31,31-dioxo-5,27-dioxa-31λ6-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-29-one

(19R,22R,23S,24E)-10-chloro-23-[2-(diethylamino)ethoxy]-28,28-dimethyl-31,31-dioxo-5,27-dioxa-31λ6-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-29-one (PubChem CID 167299349) has the molecular formula C36H50ClN3O6S and a molecular weight of 688.33 g/mol. Its IUPAC name is (19R,22R,23S,24E)-10-chloro-23-[2-(diethylamino)ethoxy]-28,28-dimethyl-31,31-dioxo-5,27-dioxa-31λ6-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-29-one.

Molecular Properties

• Compound Name: (19R,22R,23S,24E)-10-chloro-23-[2-(diethylamino)ethoxy]-28,28-dimethyl-31,31-dioxo-5,27-dioxa-31λ6-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-29-one
• PubChem CID: 167299349
• Molecular Formula: C36H50ClN3O6S
• Molecular Weight: 688.33 g/mol
• Exact Mass: 687.31
• IUPAC Name: (19R,22R,23S,24E)-10-chloro-23-[2-(diethylamino)ethoxy]-28,28-dimethyl-31,31-dioxo-5,27-dioxa-31λ6-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-29-one
• SMILES: CCN(CC)CCO[C@H]1/C=C\COC(C)(C)C(=O)NS(=O)(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C36H50ClN3O6S/c1-5-39(6-2)19-21-44-33-11-9-20-46-36(3,4)35(41)38-47(42,43)30-15-17-34-32(23-30)40(24-27-13-16-31(27)33)18-8-7-10-26-22-29(37)14-12-28(26)25-45-34/h9,11-12,14-15,17,22-23,27,31,33H,5-8,10,13,16,18-21,24-25H2,1-4H3,(H,38,41)/b11-9-/t27-,31+,33-/m0/s1
• InChIKey: YQHIXJBMKLYZPW-SRHCAOLNSA-N
• XLogP: 5.98
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.33
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23S,24E)-10-chloro-23-[2-(diethylamino)ethoxy]-28,28-dimethyl-31,31-dioxo-5,27-dioxa-31λ6-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-29-one?

The IUPAC name of (19R,22R,23S,24E)-10-chloro-23-[2-(diethylamino)ethoxy]-28,28-dimethyl-31,31-dioxo-5,27-dioxa-31λ6-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-29-one (CID 167299349) is (19R,22R,23S,24E)-10-chloro-23-[2-(diethylamino)ethoxy]-28,28-dimethyl-31,31-dioxo-5,27-dioxa-31λ6-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-29-one.

What is the SMILES notation for (19R,22R,23S,24E)-10-chloro-23-[2-(diethylamino)ethoxy]-28,28-dimethyl-31,31-dioxo-5,27-dioxa-31λ6-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-29-one?

The canonical SMILES for (19R,22R,23S,24E)-10-chloro-23-[2-(diethylamino)ethoxy]-28,28-dimethyl-31,31-dioxo-5,27-dioxa-31λ6-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-29-one is CCN(CC)CCO[C@H]1/C=C\COC(C)(C)C(=O)NS(=O)(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21.

What is the InChIKey of (19R,22R,23S,24E)-10-chloro-23-[2-(diethylamino)ethoxy]-28,28-dimethyl-31,31-dioxo-5,27-dioxa-31λ6-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-29-one?

The InChIKey is YQHIXJBMKLYZPW-SRHCAOLNSA-N. The full InChI is InChI=1S/C36H50ClN3O6S/c1-5-39(6-2)19-21-44-33-11-9-20-46-36(3,4)35(41)38-47(42,43)30-15-17-34-32(23-30)40(24-27-13-16-31(27)33)18-8-7-10-26-22-29(37)14-12-28(26)25-45-34/h9,11-12,14-15,17,22-23,27,31,33H,5-8,10,13,16,18-21,24-25H2,1-4H3,(H,38,41)/b11-9-/t27-,31+,33-/m0/s1.

What are the key properties of (19R,22R,23S,24E)-10-chloro-23-[2-(diethylamino)ethoxy]-28,28-dimethyl-31,31-dioxo-5,27-dioxa-31λ6-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-29-one?

(19R,22R,23S,24E)-10-chloro-23-[2-(diethylamino)ethoxy]-28,28-dimethyl-31,31-dioxo-5,27-dioxa-31λ6-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-29-one has a molecular weight of 688.33 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23S,24E)-10-chloro-23-[2-(diethylamino)ethoxy]-28,28-dimethyl-31,31-dioxo-5,27-dioxa-31λ6-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-29-one is sourced from PubChem (CID 167299349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).