(19R,22R,23R,27S,28R)-10-chloro-23-[5-(3-chloroazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-dimethyl-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-hexaen-31-one

C38H51Cl2N3O6S — CID 142532522

About (19R,22R,23R,27S,28R)-10-chloro-23-[5-(3-chloroazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-dimethyl-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-hexaen-31-one

(19R,22R,23R,27S,28R)-10-chloro-23-[5-(3-chloroazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-dimethyl-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-hexaen-31-one (PubChem CID 142532522) has the molecular formula C38H51Cl2N3O6S and a molecular weight of 748.81 g/mol. Its IUPAC name is (19R,22R,23R,27S,28R)-10-chloro-23-[5-(3-chloroazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-dimethyl-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-hexaen-31-one.

Molecular Properties

• Compound Name: (19R,22R,23R,27S,28R)-10-chloro-23-[5-(3-chloroazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-dimethyl-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-hexaen-31-one
• PubChem CID: 142532522
• Molecular Formula: C38H51Cl2N3O6S
• Molecular Weight: 748.81 g/mol
• Exact Mass: 747.29
• IUPAC Name: (19R,22R,23R,27S,28R)-10-chloro-23-[5-(3-chloroazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-dimethyl-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-hexaen-31-one
• SMILES: C[C@@H]1[C@@H](C)CCC[C@@H](C2OCC(N3CC(Cl)C3)CO2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C38H51Cl2N3O6S/c1-24-6-5-8-34(38-48-22-32(23-49-38)43-19-31(40)20-43)33-13-10-28(33)18-42-15-4-3-7-26-16-30(39)12-9-29(26)21-47-36-14-11-27(17-35(36)42)37(44)41-50(45,46)25(24)2/h9,11-12,14,16-17,24-25,28,31-34,38H,3-8,10,13,15,18-23H2,1-2H3,(H,41,44)/t24-,25+,28-,32?,33+,34+,38?/m0/s1
• InChIKey: QJDCBURFUHCJCJ-IQOYSXECSA-N
• XLogP: 6.64
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.81
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23R,27S,28R)-10-chloro-23-[5-(3-chloroazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-dimethyl-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-hexaen-31-one?

The IUPAC name of (19R,22R,23R,27S,28R)-10-chloro-23-[5-(3-chloroazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-dimethyl-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-hexaen-31-one (CID 142532522) is (19R,22R,23R,27S,28R)-10-chloro-23-[5-(3-chloroazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-dimethyl-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-hexaen-31-one.

What is the SMILES notation for (19R,22R,23R,27S,28R)-10-chloro-23-[5-(3-chloroazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-dimethyl-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-hexaen-31-one?

The canonical SMILES for (19R,22R,23R,27S,28R)-10-chloro-23-[5-(3-chloroazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-dimethyl-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-hexaen-31-one is C[C@@H]1[C@@H](C)CCC[C@@H](C2OCC(N3CC(Cl)C3)CO2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (19R,22R,23R,27S,28R)-10-chloro-23-[5-(3-chloroazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-dimethyl-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-hexaen-31-one?

The InChIKey is QJDCBURFUHCJCJ-IQOYSXECSA-N. The full InChI is InChI=1S/C38H51Cl2N3O6S/c1-24-6-5-8-34(38-48-22-32(23-49-38)43-19-31(40)20-43)33-13-10-28(33)18-42-15-4-3-7-26-16-30(39)12-9-29(26)21-47-36-14-11-27(17-35(36)42)37(44)41-50(45,46)25(24)2/h9,11-12,14,16-17,24-25,28,31-34,38H,3-8,10,13,15,18-23H2,1-2H3,(H,41,44)/t24-,25+,28-,32?,33+,34+,38?/m0/s1.

What are the key properties of (19R,22R,23R,27S,28R)-10-chloro-23-[5-(3-chloroazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-dimethyl-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-hexaen-31-one?

(19R,22R,23R,27S,28R)-10-chloro-23-[5-(3-chloroazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-dimethyl-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-hexaen-31-one has a molecular weight of 748.81 g/mol, XLogP of 6.64, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23R,27S,28R)-10-chloro-23-[5-(3-chloroazetidin-1-yl)-1,3-dioxan-2-yl]-27,28-dimethyl-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-hexaen-31-one is sourced from PubChem (CID 142532522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).