2-[(19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-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-23-yl]-N,N-diethylacetamide

C37H52ClN3O6S — CID 138668623

About 2-[(19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-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-23-yl]-N,N-diethylacetamide

2-[(19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-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-23-yl]-N,N-diethylacetamide (PubChem CID 138668623) has the molecular formula C37H52ClN3O6S and a molecular weight of 702.36 g/mol. Its IUPAC name is 2-[(19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-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-23-yl]-N,N-diethylacetamide.

Molecular Properties

• Compound Name: 2-[(19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-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-23-yl]-N,N-diethylacetamide
• PubChem CID: 138668623
• Molecular Formula: C37H52ClN3O6S
• Molecular Weight: 702.36 g/mol
• Exact Mass: 701.33
• IUPAC Name: 2-[(19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-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-23-yl]-N,N-diethylacetamide
• SMILES: CCN(CC)C(=O)C[C@@]1(O)CCC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C37H52ClN3O6S/c1-5-40(6-2)35(42)22-37(44)18-9-10-25(3)26(4)48(45,46)39-36(43)28-14-17-34-33(21-28)41(23-29-13-16-32(29)37)19-8-7-11-27-20-31(38)15-12-30(27)24-47-34/h12,14-15,17,20-21,25-26,29,32,44H,5-11,13,16,18-19,22-24H2,1-4H3,(H,39,43)/t25-,26+,29-,32+,37-/m0/s1
• InChIKey: KQFMQIQVXXCKBU-UMAWXUTQSA-N
• XLogP: 6.35
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.36
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-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-23-yl]-N,N-diethylacetamide?

The IUPAC name of 2-[(19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-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-23-yl]-N,N-diethylacetamide (CID 138668623) is 2-[(19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-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-23-yl]-N,N-diethylacetamide.

What is the SMILES notation for 2-[(19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-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-23-yl]-N,N-diethylacetamide?

The canonical SMILES for 2-[(19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-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-23-yl]-N,N-diethylacetamide is CCN(CC)C(=O)C[C@@]1(O)CCC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21.

What is the InChIKey of 2-[(19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-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-23-yl]-N,N-diethylacetamide?

The InChIKey is KQFMQIQVXXCKBU-UMAWXUTQSA-N. The full InChI is InChI=1S/C37H52ClN3O6S/c1-5-40(6-2)35(42)22-37(44)18-9-10-25(3)26(4)48(45,46)39-36(43)28-14-17-34-33(21-28)41(23-29-13-16-32(29)37)19-8-7-11-27-20-31(38)15-12-30(27)24-47-34/h12,14-15,17,20-21,25-26,29,32,44H,5-11,13,16,18-19,22-24H2,1-4H3,(H,39,43)/t25-,26+,29-,32+,37-/m0/s1.

What are the key properties of 2-[(19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-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-23-yl]-N,N-diethylacetamide?

2-[(19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-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-23-yl]-N,N-diethylacetamide has a molecular weight of 702.36 g/mol, XLogP of 6.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-27,28-dimethyl-29,29,31-trioxo-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-23-yl]-N,N-diethylacetamide is sourced from PubChem (CID 138668623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).