[21-ethyl-5-(4-fluorophenyl)-10,21-dimethoxy-5-(4-piperidin-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] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate

C65H66FNO5 — CID 88544133

IUPAC[21-ethyl-5-(4-fluorophenyl)-10,21-dimethoxy-5-(4-piperidin-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] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C(=O)Oc4cc5c6c(c7c(c5cc4OC)OC(c4ccc(F)cc4)(c4ccc(N5CCCCC5)cc4)C=C7)C(CC)(OC)c4ccccc4-6)cc3)cc2)CC1
InChIInChI=1S/C65H66FNO5/c1-5-7-9-14-43-17-19-44(20-18-43)45-21-23-46(24-22-45)47-25-27-48(28-26-47)63(68)71-59-41-55-56(42-58(59)69-3)62-54(61-60(55)53-15-10-11-16-57(53)64(61,6-2)70-4)37-38-65(72-62,49-29-33-51(66)34-30-49)50-31-35-52(36-32-50)67-39-12-8-13-40-67/h10-11,15-16,21-38,41-44H,5-9,12-14,17-20,39-40H2,1-4H3
InChIKeySVAKPUXWAYYROF-UHFFFAOYSA-N
MW960.24 g/mol
LogP16.35
Rot. Bonds14

About [21-ethyl-5-(4-fluorophenyl)-10,21-dimethoxy-5-(4-piperidin-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] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate

[21-ethyl-5-(4-fluorophenyl)-10,21-dimethoxy-5-(4-piperidin-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] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate (PubChem CID 88544133) has the molecular formula C65H66FNO5 and a molecular weight of 960.24 g/mol. Its IUPAC name is [21-ethyl-5-(4-fluorophenyl)-10,21-dimethoxy-5-(4-piperidin-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] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate.

Molecular Properties

Compound Name[21-ethyl-5-(4-fluorophenyl)-10,21-dimethoxy-5-(4-piperidin-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] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
PubChem CID88544133
Molecular FormulaC65H66FNO5
Molecular Weight960.24 g/mol
Exact Mass959.49
IUPAC Name[21-ethyl-5-(4-fluorophenyl)-10,21-dimethoxy-5-(4-piperidin-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] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C(=O)Oc4cc5c6c(c7c(c5cc4OC)OC(c4ccc(F)cc4)(c4ccc(N5CCCCC5)cc4)C=C7)C(CC)(OC)c4ccccc4-6)cc3)cc2)CC1
InChIInChI=1S/C65H66FNO5/c1-5-7-9-14-43-17-19-44(20-18-43)45-21-23-46(24-22-45)47-25-27-48(28-26-47)63(68)71-59-41-55-56(42-58(59)69-3)62-54(61-60(55)53-15-10-11-16-57(53)64(61,6-2)70-4)37-38-65(72-62,49-29-33-51(66)34-30-49)50-31-35-52(36-32-50)67-39-12-8-13-40-67/h10-11,15-16,21-38,41-44H,5-9,12-14,17-20,39-40H2,1-4H3
InChIKeySVAKPUXWAYYROF-UHFFFAOYSA-N
XLogP16.35
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.24
LogP ≤ 516.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze [21-ethyl-5-(4-fluorophenyl)-10,21-dimethoxy-5-(4-piperidin-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] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [21-ethyl-5-(4-fluorophenyl)-10,21-dimethoxy-5-(4-piperidin-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] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate?
The IUPAC name of [21-ethyl-5-(4-fluorophenyl)-10,21-dimethoxy-5-(4-piperidin-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] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate (CID 88544133) is [21-ethyl-5-(4-fluorophenyl)-10,21-dimethoxy-5-(4-piperidin-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] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate.
What is the SMILES notation for [21-ethyl-5-(4-fluorophenyl)-10,21-dimethoxy-5-(4-piperidin-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] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate?
The canonical SMILES for [21-ethyl-5-(4-fluorophenyl)-10,21-dimethoxy-5-(4-piperidin-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] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate is CCCCCC1CCC(c2ccc(-c3ccc(C(=O)Oc4cc5c6c(c7c(c5cc4OC)OC(c4ccc(F)cc4)(c4ccc(N5CCCCC5)cc4)C=C7)C(CC)(OC)c4ccccc4-6)cc3)cc2)CC1.
What is the InChIKey of [21-ethyl-5-(4-fluorophenyl)-10,21-dimethoxy-5-(4-piperidin-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] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate?
The InChIKey is SVAKPUXWAYYROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H66FNO5/c1-5-7-9-14-43-17-19-44(20-18-43)45-21-23-46(24-22-45)47-25-27-48(28-26-47)63(68)71-59-41-55-56(42-58(59)69-3)62-54(61-60(55)53-15-10-11-16-57(53)64(61,6-2)70-4)37-38-65(72-62,49-29-33-51(66)34-30-49)50-31-35-52(36-32-50)67-39-12-8-13-40-67/h10-11,15-16,21-38,41-44H,5-9,12-14,17-20,39-40H2,1-4H3.
What are the key properties of [21-ethyl-5-(4-fluorophenyl)-10,21-dimethoxy-5-(4-piperidin-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] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate?
[21-ethyl-5-(4-fluorophenyl)-10,21-dimethoxy-5-(4-piperidin-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] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate has a molecular weight of 960.24 g/mol, XLogP of 16.35, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [21-ethyl-5-(4-fluorophenyl)-10,21-dimethoxy-5-(4-piperidin-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] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate is sourced from PubChem (CID 88544133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).