(19R,22R,23S,27S,28R)-10-chloro-23-[5-(3-hydroxyazetidin-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

C38H52ClN3O7S — CID 142532528

About (19R,22R,23S,27S,28R)-10-chloro-23-[5-(3-hydroxyazetidin-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,23S,27S,28R)-10-chloro-23-[5-(3-hydroxyazetidin-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 142532528) has the molecular formula C38H52ClN3O7S and a molecular weight of 730.37 g/mol. Its IUPAC name is (19R,22R,23S,27S,28R)-10-chloro-23-[5-(3-hydroxyazetidin-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,23S,27S,28R)-10-chloro-23-[5-(3-hydroxyazetidin-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: 142532528
• Molecular Formula: C38H52ClN3O7S
• Molecular Weight: 730.37 g/mol
• Exact Mass: 729.32
• IUPAC Name: (19R,22R,23S,27S,28R)-10-chloro-23-[5-(3-hydroxyazetidin-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(O)C3)CO2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C38H52ClN3O7S/c1-24-6-5-8-34(38-48-22-31(23-49-38)42-19-32(43)20-42)33-13-10-28(33)18-41-15-4-3-7-26-16-30(39)12-9-29(26)21-47-36-14-11-27(17-35(36)41)37(44)40-50(45,46)25(24)2/h9,11-12,14,16-17,24-25,28,31-34,38,43H,3-8,10,13,15,18-23H2,1-2H3,(H,40,44)/t24-,25+,28-,31?,33+,34-,38?/m0/s1
• InChIKey: PFAFRWXGNITSOJ-OEFAHISBSA-N
• XLogP: 5.39
• TPSA: 117.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.37
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23S,27S,28R)-10-chloro-23-[5-(3-hydroxyazetidin-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,23S,27S,28R)-10-chloro-23-[5-(3-hydroxyazetidin-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 142532528) is (19R,22R,23S,27S,28R)-10-chloro-23-[5-(3-hydroxyazetidin-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,23S,27S,28R)-10-chloro-23-[5-(3-hydroxyazetidin-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,23S,27S,28R)-10-chloro-23-[5-(3-hydroxyazetidin-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(O)C3)CO2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (19R,22R,23S,27S,28R)-10-chloro-23-[5-(3-hydroxyazetidin-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 PFAFRWXGNITSOJ-OEFAHISBSA-N. The full InChI is InChI=1S/C38H52ClN3O7S/c1-24-6-5-8-34(38-48-22-31(23-49-38)42-19-32(43)20-42)33-13-10-28(33)18-41-15-4-3-7-26-16-30(39)12-9-29(26)21-47-36-14-11-27(17-35(36)41)37(44)40-50(45,46)25(24)2/h9,11-12,14,16-17,24-25,28,31-34,38,43H,3-8,10,13,15,18-23H2,1-2H3,(H,40,44)/t24-,25+,28-,31?,33+,34-,38?/m0/s1.

What are the key properties of (19R,22R,23S,27S,28R)-10-chloro-23-[5-(3-hydroxyazetidin-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,23S,27S,28R)-10-chloro-23-[5-(3-hydroxyazetidin-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 730.37 g/mol, XLogP of 5.39, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23S,27S,28R)-10-chloro-23-[5-(3-hydroxyazetidin-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 142532528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).