(19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-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

C37H50ClN3O6S — CID 148857137

About (19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-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-hydroxy-27,28-dimethyl-23-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-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 148857137) has the molecular formula C37H50ClN3O6S and a molecular weight of 700.34 g/mol. Its IUPAC name is (19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-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-hydroxy-27,28-dimethyl-23-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-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: 148857137
• Molecular Formula: C37H50ClN3O6S
• Molecular Weight: 700.34 g/mol
• Exact Mass: 699.31
• IUPAC Name: (19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-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)(CN2C[C@H]3C[C@@H]2CO3)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C37H50ClN3O6S/c1-24-6-5-14-37(43,23-41-20-32-18-31(41)22-46-32)33-12-9-28(33)19-40-15-4-3-7-26-16-30(38)11-8-29(26)21-47-35-13-10-27(17-34(35)40)36(42)39-48(44,45)25(24)2/h8,10-11,13,16-17,24-25,28,31-33,43H,3-7,9,12,14-15,18-23H2,1-2H3,(H,39,42)/t24-,25+,28-,31+,32+,33+,37-/m0/s1
• InChIKey: QHJQMNGLYKDWNH-ABOHCPSHSA-N
• XLogP: 5.56
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.34
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-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-hydroxy-27,28-dimethyl-23-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-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 148857137) is (19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-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-hydroxy-27,28-dimethyl-23-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-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-hydroxy-27,28-dimethyl-23-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-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)(CN2C[C@H]3C[C@@H]2CO3)[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-hydroxy-27,28-dimethyl-23-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-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 QHJQMNGLYKDWNH-ABOHCPSHSA-N. The full InChI is InChI=1S/C37H50ClN3O6S/c1-24-6-5-14-37(43,23-41-20-32-18-31(41)22-46-32)33-12-9-28(33)19-40-15-4-3-7-26-16-30(38)11-8-29(26)21-47-35-13-10-27(17-34(35)40)36(42)39-48(44,45)25(24)2/h8,10-11,13,16-17,24-25,28,31-33,43H,3-7,9,12,14-15,18-23H2,1-2H3,(H,39,42)/t24-,25+,28-,31+,32+,33+,37-/m0/s1.

What are the key properties of (19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-23-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-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-hydroxy-27,28-dimethyl-23-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-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 700.34 g/mol, XLogP of 5.56, 2 rotatable bonds, 2 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-hydroxy-27,28-dimethyl-23-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-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 148857137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).