[4-[4-[21-ethyl-21-hydroxy-10-methoxy-5-phenyl-5-(4-pyrrolidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperazin-1-yl]phenyl] 4-hexylbenzoate

C62H63N3O5 — CID 87229325

About [4-[4-[21-ethyl-21-hydroxy-10-methoxy-5-phenyl-5-(4-pyrrolidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperazin-1-yl]phenyl] 4-hexylbenzoate

[4-[4-[21-ethyl-21-hydroxy-10-methoxy-5-phenyl-5-(4-pyrrolidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperazin-1-yl]phenyl] 4-hexylbenzoate (PubChem CID 87229325) has the molecular formula C62H63N3O5 and a molecular weight of 930.20 g/mol. Its IUPAC name is [4-[4-[21-ethyl-21-hydroxy-10-methoxy-5-phenyl-5-(4-pyrrolidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperazin-1-yl]phenyl] 4-hexylbenzoate.

Molecular Properties

• Compound Name: [4-[4-[21-ethyl-21-hydroxy-10-methoxy-5-phenyl-5-(4-pyrrolidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperazin-1-yl]phenyl] 4-hexylbenzoate
• PubChem CID: 87229325
• Molecular Formula: C62H63N3O5
• Molecular Weight: 930.20 g/mol
• Exact Mass: 929.48
• IUPAC Name: [4-[4-[21-ethyl-21-hydroxy-10-methoxy-5-phenyl-5-(4-pyrrolidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperazin-1-yl]phenyl] 4-hexylbenzoate
• SMILES: CCCCCCc1ccc(C(=O)Oc2ccc(N3CCN(c4cc5c6c(c7c(c5cc4OC)OC(c4ccccc4)(c4ccc(N5CCCC5)cc4)C=C7)C(O)(CC)c4ccccc4-6)CC3)cc2)cc1
• InChI: InChI=1S/C62H63N3O5/c1-4-6-7-9-16-43-21-23-44(24-22-43)60(66)69-49-31-29-48(30-32-49)64-37-39-65(40-38-64)55-41-52-53(42-56(55)68-3)59-51(58-57(52)50-19-12-13-20-54(50)61(58,67)5-2)33-34-62(70-59,45-17-10-8-11-18-45)46-25-27-47(28-26-46)63-35-14-15-36-63/h8,10-13,17-34,41-42,67H,4-7,9,14-16,35-40H2,1-3H3
• InChIKey: LKJMPZDWSHCPTE-UHFFFAOYSA-N
• XLogP: 13.09
• TPSA: 74.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.20
LogP ≤ 5	13.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[21-ethyl-21-hydroxy-10-methoxy-5-phenyl-5-(4-pyrrolidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperazin-1-yl]phenyl] 4-hexylbenzoate?

The IUPAC name of [4-[4-[21-ethyl-21-hydroxy-10-methoxy-5-phenyl-5-(4-pyrrolidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperazin-1-yl]phenyl] 4-hexylbenzoate (CID 87229325) is [4-[4-[21-ethyl-21-hydroxy-10-methoxy-5-phenyl-5-(4-pyrrolidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperazin-1-yl]phenyl] 4-hexylbenzoate.

What is the SMILES notation for [4-[4-[21-ethyl-21-hydroxy-10-methoxy-5-phenyl-5-(4-pyrrolidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperazin-1-yl]phenyl] 4-hexylbenzoate?

The canonical SMILES for [4-[4-[21-ethyl-21-hydroxy-10-methoxy-5-phenyl-5-(4-pyrrolidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperazin-1-yl]phenyl] 4-hexylbenzoate is CCCCCCc1ccc(C(=O)Oc2ccc(N3CCN(c4cc5c6c(c7c(c5cc4OC)OC(c4ccccc4)(c4ccc(N5CCCC5)cc4)C=C7)C(O)(CC)c4ccccc4-6)CC3)cc2)cc1.

What is the InChIKey of [4-[4-[21-ethyl-21-hydroxy-10-methoxy-5-phenyl-5-(4-pyrrolidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperazin-1-yl]phenyl] 4-hexylbenzoate?

The InChIKey is LKJMPZDWSHCPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H63N3O5/c1-4-6-7-9-16-43-21-23-44(24-22-43)60(66)69-49-31-29-48(30-32-49)64-37-39-65(40-38-64)55-41-52-53(42-56(55)68-3)59-51(58-57(52)50-19-12-13-20-54(50)61(58,67)5-2)33-34-62(70-59,45-17-10-8-11-18-45)46-25-27-47(28-26-46)63-35-14-15-36-63/h8,10-13,17-34,41-42,67H,4-7,9,14-16,35-40H2,1-3H3.

What are the key properties of [4-[4-[21-ethyl-21-hydroxy-10-methoxy-5-phenyl-5-(4-pyrrolidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperazin-1-yl]phenyl] 4-hexylbenzoate?

[4-[4-[21-ethyl-21-hydroxy-10-methoxy-5-phenyl-5-(4-pyrrolidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperazin-1-yl]phenyl] 4-hexylbenzoate has a molecular weight of 930.20 g/mol, XLogP of 13.09, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[21-ethyl-21-hydroxy-10-methoxy-5-phenyl-5-(4-pyrrolidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperazin-1-yl]phenyl] 4-hexylbenzoate is sourced from PubChem (CID 87229325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).