(19R,22R,27S,28R)-10-chloro-23-hydroxy-23-[[4-(2-methoxyethyl)-2-oxopiperazin-1-yl]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

C39H55ClN4O7S — CID 174035249

About (19R,22R,27S,28R)-10-chloro-23-hydroxy-23-[[4-(2-methoxyethyl)-2-oxopiperazin-1-yl]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,27S,28R)-10-chloro-23-hydroxy-23-[[4-(2-methoxyethyl)-2-oxopiperazin-1-yl]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 174035249) has the molecular formula C39H55ClN4O7S and a molecular weight of 759.41 g/mol. Its IUPAC name is (19R,22R,27S,28R)-10-chloro-23-hydroxy-23-[[4-(2-methoxyethyl)-2-oxopiperazin-1-yl]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,27S,28R)-10-chloro-23-hydroxy-23-[[4-(2-methoxyethyl)-2-oxopiperazin-1-yl]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: 174035249
• Molecular Formula: C39H55ClN4O7S
• Molecular Weight: 759.41 g/mol
• Exact Mass: 758.35
• IUPAC Name: (19R,22R,27S,28R)-10-chloro-23-hydroxy-23-[[4-(2-methoxyethyl)-2-oxopiperazin-1-yl]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: COCCN1CCN(CC2(O)CCC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c3ccc4c(c3)N(CCCCc3cc(Cl)ccc3CO4)C[C@@H]3CC[C@H]32)C(=O)C1
• InChI: InChI=1S/C39H55ClN4O7S/c1-27-7-6-15-39(47,26-44-18-17-42(19-20-50-3)24-37(44)45)34-13-10-31(34)23-43-16-5-4-8-29-21-33(40)12-9-32(29)25-51-36-14-11-30(22-35(36)43)38(46)41-52(48,49)28(27)2/h9,11-12,14,21-22,27-28,31,34,47H,4-8,10,13,15-20,23-26H2,1-3H3,(H,41,46)/t27-,28+,31-,34+,39?/m0/s1
• InChIKey: ZKWUCOVGPJJBOP-GHBXVQNQSA-N
• XLogP: 4.88
• TPSA: 128.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	759.41
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (19R,22R,27S,28R)-10-chloro-23-hydroxy-23-[[4-(2-methoxyethyl)-2-oxopiperazin-1-yl]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,27S,28R)-10-chloro-23-hydroxy-23-[[4-(2-methoxyethyl)-2-oxopiperazin-1-yl]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 174035249) is (19R,22R,27S,28R)-10-chloro-23-hydroxy-23-[[4-(2-methoxyethyl)-2-oxopiperazin-1-yl]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,27S,28R)-10-chloro-23-hydroxy-23-[[4-(2-methoxyethyl)-2-oxopiperazin-1-yl]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,27S,28R)-10-chloro-23-hydroxy-23-[[4-(2-methoxyethyl)-2-oxopiperazin-1-yl]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 COCCN1CCN(CC2(O)CCC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c3ccc4c(c3)N(CCCCc3cc(Cl)ccc3CO4)C[C@@H]3CC[C@H]32)C(=O)C1.

What is the InChIKey of (19R,22R,27S,28R)-10-chloro-23-hydroxy-23-[[4-(2-methoxyethyl)-2-oxopiperazin-1-yl]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 ZKWUCOVGPJJBOP-GHBXVQNQSA-N. The full InChI is InChI=1S/C39H55ClN4O7S/c1-27-7-6-15-39(47,26-44-18-17-42(19-20-50-3)24-37(44)45)34-13-10-31(34)23-43-16-5-4-8-29-21-33(40)12-9-32(29)25-51-36-14-11-30(22-35(36)43)38(46)41-52(48,49)28(27)2/h9,11-12,14,21-22,27-28,31,34,47H,4-8,10,13,15-20,23-26H2,1-3H3,(H,41,46)/t27-,28+,31-,34+,39?/m0/s1.

What are the key properties of (19R,22R,27S,28R)-10-chloro-23-hydroxy-23-[[4-(2-methoxyethyl)-2-oxopiperazin-1-yl]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,27S,28R)-10-chloro-23-hydroxy-23-[[4-(2-methoxyethyl)-2-oxopiperazin-1-yl]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 759.41 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,27S,28R)-10-chloro-23-hydroxy-23-[[4-(2-methoxyethyl)-2-oxopiperazin-1-yl]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 174035249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).