(19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-23-[[2-methoxyethyl(methyl)amino]methyl]-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

C36H52ClN3O6S — CID 148589955

About (19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-23-[[2-methoxyethyl(methyl)amino]methyl]-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-hydroxy-23-[[2-methoxyethyl(methyl)amino]methyl]-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 148589955) has the molecular formula C36H52ClN3O6S and a molecular weight of 690.35 g/mol. Its IUPAC name is (19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-23-[[2-methoxyethyl(methyl)amino]methyl]-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-hydroxy-23-[[2-methoxyethyl(methyl)amino]methyl]-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: 148589955
• Molecular Formula: C36H52ClN3O6S
• Molecular Weight: 690.35 g/mol
• Exact Mass: 689.33
• IUPAC Name: (19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-23-[[2-methoxyethyl(methyl)amino]methyl]-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: COCCN(C)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/C36H52ClN3O6S/c1-25-8-7-16-36(42,24-39(3)18-19-45-4)32-14-11-29(32)22-40-17-6-5-9-27-20-31(37)13-10-30(27)23-46-34-15-12-28(21-33(34)40)35(41)38-47(43,44)26(25)2/h10,12-13,15,20-21,25-26,29,32,42H,5-9,11,14,16-19,22-24H2,1-4H3,(H,38,41)/t25-,26+,29-,32+,36+/m0/s1
• InChIKey: NALALAISKSUJMM-IPDKPOBESA-N
• XLogP: 5.67
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.35
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-23-[[2-methoxyethyl(methyl)amino]methyl]-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-hydroxy-23-[[2-methoxyethyl(methyl)amino]methyl]-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 148589955) is (19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-23-[[2-methoxyethyl(methyl)amino]methyl]-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-hydroxy-23-[[2-methoxyethyl(methyl)amino]methyl]-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-hydroxy-23-[[2-methoxyethyl(methyl)amino]methyl]-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 COCCN(C)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 (19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-23-[[2-methoxyethyl(methyl)amino]methyl]-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 NALALAISKSUJMM-IPDKPOBESA-N. The full InChI is InChI=1S/C36H52ClN3O6S/c1-25-8-7-16-36(42,24-39(3)18-19-45-4)32-14-11-29(32)22-40-17-6-5-9-27-20-31(37)13-10-30(27)23-46-34-15-12-28(21-33(34)40)35(41)38-47(43,44)26(25)2/h10,12-13,15,20-21,25-26,29,32,42H,5-9,11,14,16-19,22-24H2,1-4H3,(H,38,41)/t25-,26+,29-,32+,36+/m0/s1.

What are the key properties of (19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-23-[[2-methoxyethyl(methyl)amino]methyl]-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-hydroxy-23-[[2-methoxyethyl(methyl)amino]methyl]-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 690.35 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23S,27S,28R)-10-chloro-23-hydroxy-23-[[2-methoxyethyl(methyl)amino]methyl]-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 148589955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).