(19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-23-[[4-[2-methoxyethyl(methyl)amino]piperidin-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

C41H61ClN4O6S — CID 149403060

About (19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-23-[[4-[2-methoxyethyl(methyl)amino]piperidin-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,23R,27S,28R)-10-chloro-23-hydroxy-23-[[4-[2-methoxyethyl(methyl)amino]piperidin-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 149403060) has the molecular formula C41H61ClN4O6S and a molecular weight of 773.48 g/mol. Its IUPAC name is (19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-23-[[4-[2-methoxyethyl(methyl)amino]piperidin-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,23R,27S,28R)-10-chloro-23-hydroxy-23-[[4-[2-methoxyethyl(methyl)amino]piperidin-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: 149403060
• Molecular Formula: C41H61ClN4O6S
• Molecular Weight: 773.48 g/mol
• Exact Mass: 772.40
• IUPAC Name: (19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-23-[[4-[2-methoxyethyl(methyl)amino]piperidin-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: COCCN(C)C1CCN(C[C@@]2(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)CC1
• InChI: InChI=1S/C41H61ClN4O6S/c1-29-8-7-18-41(48,28-45-20-16-36(17-21-45)44(3)22-23-51-4)37-14-11-33(37)26-46-19-6-5-9-31-24-35(42)13-10-34(31)27-52-39-15-12-32(25-38(39)46)40(47)43-53(49,50)30(29)2/h10,12-13,15,24-25,29-30,33,36-37,48H,5-9,11,14,16-23,26-28H2,1-4H3,(H,43,47)/t29-,30+,33-,37+,41-/m0/s1
• InChIKey: MRQDKEYWVDQYHX-XPVFIGFGSA-N
• XLogP: 6.13
• TPSA: 111.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.48
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-23-[[4-[2-methoxyethyl(methyl)amino]piperidin-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,23R,27S,28R)-10-chloro-23-hydroxy-23-[[4-[2-methoxyethyl(methyl)amino]piperidin-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 149403060) is (19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-23-[[4-[2-methoxyethyl(methyl)amino]piperidin-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,23R,27S,28R)-10-chloro-23-hydroxy-23-[[4-[2-methoxyethyl(methyl)amino]piperidin-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,23R,27S,28R)-10-chloro-23-hydroxy-23-[[4-[2-methoxyethyl(methyl)amino]piperidin-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 COCCN(C)C1CCN(C[C@@]2(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)CC1.

What is the InChIKey of (19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-23-[[4-[2-methoxyethyl(methyl)amino]piperidin-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 MRQDKEYWVDQYHX-XPVFIGFGSA-N. The full InChI is InChI=1S/C41H61ClN4O6S/c1-29-8-7-18-41(48,28-45-20-16-36(17-21-45)44(3)22-23-51-4)37-14-11-33(37)26-46-19-6-5-9-31-24-35(42)13-10-34(31)27-52-39-15-12-32(25-38(39)46)40(47)43-53(49,50)30(29)2/h10,12-13,15,24-25,29-30,33,36-37,48H,5-9,11,14,16-23,26-28H2,1-4H3,(H,43,47)/t29-,30+,33-,37+,41-/m0/s1.

What are the key properties of (19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-23-[[4-[2-methoxyethyl(methyl)amino]piperidin-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,23R,27S,28R)-10-chloro-23-hydroxy-23-[[4-[2-methoxyethyl(methyl)amino]piperidin-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 773.48 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23R,27S,28R)-10-chloro-23-hydroxy-23-[[4-[2-methoxyethyl(methyl)amino]piperidin-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 149403060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).