(19R,22R,23R,24E,27S,28R)-10-chloro-27,28-dimethyl-23-(2-methylpropoxy)-23-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-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),8,10,24-heptaen-31-one

C43H61ClN4O6S — CID 146528951

About (19R,22R,23R,24E,27S,28R)-10-chloro-27,28-dimethyl-23-(2-methylpropoxy)-23-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-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),8,10,24-heptaen-31-one

(19R,22R,23R,24E,27S,28R)-10-chloro-27,28-dimethyl-23-(2-methylpropoxy)-23-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-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),8,10,24-heptaen-31-one (PubChem CID 146528951) has the molecular formula C43H61ClN4O6S and a molecular weight of 797.50 g/mol. Its IUPAC name is (19R,22R,23R,24E,27S,28R)-10-chloro-27,28-dimethyl-23-(2-methylpropoxy)-23-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-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),8,10,24-heptaen-31-one.

Molecular Properties

• Compound Name: (19R,22R,23R,24E,27S,28R)-10-chloro-27,28-dimethyl-23-(2-methylpropoxy)-23-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-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),8,10,24-heptaen-31-one
• PubChem CID: 146528951
• Molecular Formula: C43H61ClN4O6S
• Molecular Weight: 797.50 g/mol
• Exact Mass: 796.40
• IUPAC Name: (19R,22R,23R,24E,27S,28R)-10-chloro-27,28-dimethyl-23-(2-methylpropoxy)-23-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-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),8,10,24-heptaen-31-one
• SMILES: CC(C)CO[C@]1(CN2CCN(C3COC3)CC2)/C=C\C[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/C43H61ClN4O6S/c1-30(2)25-54-43(29-46-18-20-47(21-19-46)38-27-52-28-38)16-7-8-31(3)32(4)55(50,51)45-42(49)34-12-15-41-40(23-34)48(24-35-11-14-39(35)43)17-6-5-9-33-22-37(44)13-10-36(33)26-53-41/h7,10,12-13,15-16,22-23,30-32,35,38-39H,5-6,8-9,11,14,17-21,24-29H2,1-4H3,(H,45,49)/b16-7-/t31-,32+,35-,39+,43-/m0/s1
• InChIKey: HYCCLDZKEFLTNL-VYPPMRSVSA-N
• XLogP: 6.56
• TPSA: 100.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.50
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23R,24E,27S,28R)-10-chloro-27,28-dimethyl-23-(2-methylpropoxy)-23-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-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),8,10,24-heptaen-31-one?

The IUPAC name of (19R,22R,23R,24E,27S,28R)-10-chloro-27,28-dimethyl-23-(2-methylpropoxy)-23-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-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),8,10,24-heptaen-31-one (CID 146528951) is (19R,22R,23R,24E,27S,28R)-10-chloro-27,28-dimethyl-23-(2-methylpropoxy)-23-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-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),8,10,24-heptaen-31-one.

What is the SMILES notation for (19R,22R,23R,24E,27S,28R)-10-chloro-27,28-dimethyl-23-(2-methylpropoxy)-23-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-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),8,10,24-heptaen-31-one?

The canonical SMILES for (19R,22R,23R,24E,27S,28R)-10-chloro-27,28-dimethyl-23-(2-methylpropoxy)-23-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-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),8,10,24-heptaen-31-one is CC(C)CO[C@]1(CN2CCN(C3COC3)CC2)/C=C\C[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,23R,24E,27S,28R)-10-chloro-27,28-dimethyl-23-(2-methylpropoxy)-23-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-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),8,10,24-heptaen-31-one?

The InChIKey is HYCCLDZKEFLTNL-VYPPMRSVSA-N. The full InChI is InChI=1S/C43H61ClN4O6S/c1-30(2)25-54-43(29-46-18-20-47(21-19-46)38-27-52-28-38)16-7-8-31(3)32(4)55(50,51)45-42(49)34-12-15-41-40(23-34)48(24-35-11-14-39(35)43)17-6-5-9-33-22-37(44)13-10-36(33)26-53-41/h7,10,12-13,15-16,22-23,30-32,35,38-39H,5-6,8-9,11,14,17-21,24-29H2,1-4H3,(H,45,49)/b16-7-/t31-,32+,35-,39+,43-/m0/s1.

What are the key properties of (19R,22R,23R,24E,27S,28R)-10-chloro-27,28-dimethyl-23-(2-methylpropoxy)-23-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-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),8,10,24-heptaen-31-one?

(19R,22R,23R,24E,27S,28R)-10-chloro-27,28-dimethyl-23-(2-methylpropoxy)-23-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-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),8,10,24-heptaen-31-one has a molecular weight of 797.50 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22R,23R,24E,27S,28R)-10-chloro-27,28-dimethyl-23-(2-methylpropoxy)-23-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-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),8,10,24-heptaen-31-one is sourced from PubChem (CID 146528951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).