(19R,22R,23R,27S,28R)-10-chloro-23-[(3,3-difluoroazetidin-1-yl)methyl]-23-hydroxy-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

C35H46ClF2N3O5S — CID 146918198

About (19R,22R,23R,27S,28R)-10-chloro-23-[(3,3-difluoroazetidin-1-yl)methyl]-23-hydroxy-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-[(3,3-difluoroazetidin-1-yl)methyl]-23-hydroxy-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 146918198) has the molecular formula C35H46ClF2N3O5S and a molecular weight of 694.29 g/mol. Its IUPAC name is (19R,22R,23R,27S,28R)-10-chloro-23-[(3,3-difluoroazetidin-1-yl)methyl]-23-hydroxy-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-[(3,3-difluoroazetidin-1-yl)methyl]-23-hydroxy-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: 146918198
• Molecular Formula: C35H46ClF2N3O5S
• Molecular Weight: 694.29 g/mol
• Exact Mass: 693.28
• IUPAC Name: (19R,22R,23R,27S,28R)-10-chloro-23-[(3,3-difluoroazetidin-1-yl)methyl]-23-hydroxy-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@](O)(CN2CC(F)(F)C2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C35H46ClF2N3O5S/c1-23-6-5-14-34(43,20-40-21-35(37,38)22-40)30-12-9-27(30)18-41-15-4-3-7-25-16-29(36)11-8-28(25)19-46-32-13-10-26(17-31(32)41)33(42)39-47(44,45)24(23)2/h8,10-11,13,16-17,23-24,27,30,43H,3-7,9,12,14-15,18-22H2,1-2H3,(H,39,42)/t23-,24+,27-,30+,34-/m0/s1
• InChIKey: ACQMYQNSRSBLLN-CIRWBUOKSA-N
• XLogP: 6.04
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.29
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23R,27S,28R)-10-chloro-23-[(3,3-difluoroazetidin-1-yl)methyl]-23-hydroxy-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-[(3,3-difluoroazetidin-1-yl)methyl]-23-hydroxy-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 146918198) is (19R,22R,23R,27S,28R)-10-chloro-23-[(3,3-difluoroazetidin-1-yl)methyl]-23-hydroxy-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-[(3,3-difluoroazetidin-1-yl)methyl]-23-hydroxy-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-[(3,3-difluoroazetidin-1-yl)methyl]-23-hydroxy-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@](O)(CN2CC(F)(F)C2)[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-[(3,3-difluoroazetidin-1-yl)methyl]-23-hydroxy-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 ACQMYQNSRSBLLN-CIRWBUOKSA-N. The full InChI is InChI=1S/C35H46ClF2N3O5S/c1-23-6-5-14-34(43,20-40-21-35(37,38)22-40)30-12-9-27(30)18-41-15-4-3-7-25-16-29(36)11-8-28(25)19-46-32-13-10-26(17-31(32)41)33(42)39-47(44,45)24(23)2/h8,10-11,13,16-17,23-24,27,30,43H,3-7,9,12,14-15,18-22H2,1-2H3,(H,39,42)/t23-,24+,27-,30+,34-/m0/s1.

What are the key properties of (19R,22R,23R,27S,28R)-10-chloro-23-[(3,3-difluoroazetidin-1-yl)methyl]-23-hydroxy-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-[(3,3-difluoroazetidin-1-yl)methyl]-23-hydroxy-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 694.29 g/mol, XLogP of 6.04, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23R,27S,28R)-10-chloro-23-[(3,3-difluoroazetidin-1-yl)methyl]-23-hydroxy-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 146918198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).