(5-ethyl-5-hydroxy-6,10-dioxo-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4(9),14,16,18,20-heptaen-17-yl) 4-[[4-(docosa-4,7,10,13,16,19-hexaenoylamino)phenyl]methyl]piperazine-1-carboxylate

C56H64N4O6 — CID 123642554

About (5-ethyl-5-hydroxy-6,10-dioxo-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4(9),14,16,18,20-heptaen-17-yl) 4-[[4-(docosa-4,7,10,13,16,19-hexaenoylamino)phenyl]methyl]piperazine-1-carboxylate

(5-ethyl-5-hydroxy-6,10-dioxo-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4(9),14,16,18,20-heptaen-17-yl) 4-[[4-(docosa-4,7,10,13,16,19-hexaenoylamino)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 123642554) has the molecular formula C56H64N4O6 and a molecular weight of 889.15 g/mol. Its IUPAC name is (5-ethyl-5-hydroxy-6,10-dioxo-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4(9),14,16,18,20-heptaen-17-yl) 4-[[4-(docosa-4,7,10,13,16,19-hexaenoylamino)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: (5-ethyl-5-hydroxy-6,10-dioxo-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4(9),14,16,18,20-heptaen-17-yl) 4-[[4-(docosa-4,7,10,13,16,19-hexaenoylamino)phenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 123642554
• Molecular Formula: C56H64N4O6
• Molecular Weight: 889.15 g/mol
• Exact Mass: 888.48
• IUPAC Name: (5-ethyl-5-hydroxy-6,10-dioxo-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4(9),14,16,18,20-heptaen-17-yl) 4-[[4-(docosa-4,7,10,13,16,19-hexaenoylamino)phenyl]methyl]piperazine-1-carboxylate
• SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)Nc1ccc(CN2CCN(C(=O)Oc3ccc4cc5c(cc4c3)Cn3c-5cc4c(c3=O)CCC(=O)C4(O)CC)CC2)cc1
• InChI: InChI=1S/C56H64N4O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-53(62)57-46-27-24-42(25-28-46)40-58-32-34-59(35-33-58)55(64)66-47-29-26-43-38-49-45(36-44(43)37-47)41-60-51(49)39-50-48(54(60)63)30-31-52(61)56(50,65)4-2/h5-6,8-9,11-12,14-15,17-18,20-21,24-29,36-39,65H,3-4,7,10,13,16,19,22-23,30-35,40-41H2,1-2H3,(H,57,62)
• InChIKey: SDZRHHFPNASBSV-UHFFFAOYSA-N
• XLogP: 10.88
• TPSA: 121.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.15
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-5-hydroxy-6,10-dioxo-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4(9),14,16,18,20-heptaen-17-yl) 4-[[4-(docosa-4,7,10,13,16,19-hexaenoylamino)phenyl]methyl]piperazine-1-carboxylate?

The IUPAC name of (5-ethyl-5-hydroxy-6,10-dioxo-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4(9),14,16,18,20-heptaen-17-yl) 4-[[4-(docosa-4,7,10,13,16,19-hexaenoylamino)phenyl]methyl]piperazine-1-carboxylate (CID 123642554) is (5-ethyl-5-hydroxy-6,10-dioxo-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4(9),14,16,18,20-heptaen-17-yl) 4-[[4-(docosa-4,7,10,13,16,19-hexaenoylamino)phenyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for (5-ethyl-5-hydroxy-6,10-dioxo-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4(9),14,16,18,20-heptaen-17-yl) 4-[[4-(docosa-4,7,10,13,16,19-hexaenoylamino)phenyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for (5-ethyl-5-hydroxy-6,10-dioxo-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4(9),14,16,18,20-heptaen-17-yl) 4-[[4-(docosa-4,7,10,13,16,19-hexaenoylamino)phenyl]methyl]piperazine-1-carboxylate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)Nc1ccc(CN2CCN(C(=O)Oc3ccc4cc5c(cc4c3)Cn3c-5cc4c(c3=O)CCC(=O)C4(O)CC)CC2)cc1.

What is the InChIKey of (5-ethyl-5-hydroxy-6,10-dioxo-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4(9),14,16,18,20-heptaen-17-yl) 4-[[4-(docosa-4,7,10,13,16,19-hexaenoylamino)phenyl]methyl]piperazine-1-carboxylate?

The InChIKey is SDZRHHFPNASBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H64N4O6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-53(62)57-46-27-24-42(25-28-46)40-58-32-34-59(35-33-58)55(64)66-47-29-26-43-38-49-45(36-44(43)37-47)41-60-51(49)39-50-48(54(60)63)30-31-52(61)56(50,65)4-2/h5-6,8-9,11-12,14-15,17-18,20-21,24-29,36-39,65H,3-4,7,10,13,16,19,22-23,30-35,40-41H2,1-2H3,(H,57,62).

What are the key properties of (5-ethyl-5-hydroxy-6,10-dioxo-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4(9),14,16,18,20-heptaen-17-yl) 4-[[4-(docosa-4,7,10,13,16,19-hexaenoylamino)phenyl]methyl]piperazine-1-carboxylate?

(5-ethyl-5-hydroxy-6,10-dioxo-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4(9),14,16,18,20-heptaen-17-yl) 4-[[4-(docosa-4,7,10,13,16,19-hexaenoylamino)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 889.15 g/mol, XLogP of 10.88, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5-ethyl-5-hydroxy-6,10-dioxo-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2,4(9),14,16,18,20-heptaen-17-yl) 4-[[4-(docosa-4,7,10,13,16,19-hexaenoylamino)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 123642554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).