(19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(2-oxo-2-pyrrolidin-1-ylethyl)-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 138743699

About (19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(2-oxo-2-pyrrolidin-1-ylethyl)-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-hydroxy-27,28-dimethyl-29,29-dioxo-23-(2-oxo-2-pyrrolidin-1-ylethyl)-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 138743699) has the molecular formula C37H50ClN3O6S and a molecular weight of 700.34 g/mol. Its IUPAC name is (19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(2-oxo-2-pyrrolidin-1-ylethyl)-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-hydroxy-27,28-dimethyl-29,29-dioxo-23-(2-oxo-2-pyrrolidin-1-ylethyl)-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: 138743699
• Molecular Formula: C37H50ClN3O6S
• Molecular Weight: 700.34 g/mol
• Exact Mass: 699.31
• IUPAC Name: (19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(2-oxo-2-pyrrolidin-1-ylethyl)-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)(CC(=O)N2CCCC2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C37H50ClN3O6S/c1-25-8-7-16-37(44,22-35(42)40-17-5-6-18-40)32-14-11-29(32)23-41-19-4-3-9-27-20-31(38)13-10-30(27)24-47-34-15-12-28(21-33(34)41)36(43)39-48(45,46)26(25)2/h10,12-13,15,20-21,25-26,29,32,44H,3-9,11,14,16-19,22-24H2,1-2H3,(H,39,43)/t25-,26+,29-,32+,37-/m0/s1
• InChIKey: JQDCOJWZNQSGMG-UMAWXUTQSA-N
• XLogP: 6.10
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.34
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(2-oxo-2-pyrrolidin-1-ylethyl)-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-hydroxy-27,28-dimethyl-29,29-dioxo-23-(2-oxo-2-pyrrolidin-1-ylethyl)-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 138743699) is (19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(2-oxo-2-pyrrolidin-1-ylethyl)-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-hydroxy-27,28-dimethyl-29,29-dioxo-23-(2-oxo-2-pyrrolidin-1-ylethyl)-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-hydroxy-27,28-dimethyl-29,29-dioxo-23-(2-oxo-2-pyrrolidin-1-ylethyl)-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)(CC(=O)N2CCCC2)[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-hydroxy-27,28-dimethyl-29,29-dioxo-23-(2-oxo-2-pyrrolidin-1-ylethyl)-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 JQDCOJWZNQSGMG-UMAWXUTQSA-N. The full InChI is InChI=1S/C37H50ClN3O6S/c1-25-8-7-16-37(44,22-35(42)40-17-5-6-18-40)32-14-11-29(32)23-41-19-4-3-9-27-20-31(38)13-10-30(27)24-47-34-15-12-28(21-33(34)41)36(43)39-48(45,46)26(25)2/h10,12-13,15,20-21,25-26,29,32,44H,3-9,11,14,16-19,22-24H2,1-2H3,(H,39,43)/t25-,26+,29-,32+,37-/m0/s1.

What are the key properties of (19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(2-oxo-2-pyrrolidin-1-ylethyl)-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-hydroxy-27,28-dimethyl-29,29-dioxo-23-(2-oxo-2-pyrrolidin-1-ylethyl)-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 6.10, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29-dioxo-23-(2-oxo-2-pyrrolidin-1-ylethyl)-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 138743699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).