[4-[[21-ethyl-5-(4-fluorophenyl)-21-methoxy-10-methyl-5-(4-piperidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]oxycarbonyl]phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate

C72H70FNO6 — CID 58300754

About [4-[[21-ethyl-5-(4-fluorophenyl)-21-methoxy-10-methyl-5-(4-piperidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]oxycarbonyl]phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate

[4-[[21-ethyl-5-(4-fluorophenyl)-21-methoxy-10-methyl-5-(4-piperidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]oxycarbonyl]phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate (PubChem CID 58300754) has the molecular formula C72H70FNO6 and a molecular weight of 1064.35 g/mol. Its IUPAC name is [4-[[21-ethyl-5-(4-fluorophenyl)-21-methoxy-10-methyl-5-(4-piperidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]oxycarbonyl]phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate.

Molecular Properties

• Compound Name: [4-[[21-ethyl-5-(4-fluorophenyl)-21-methoxy-10-methyl-5-(4-piperidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]oxycarbonyl]phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
• PubChem CID: 58300754
• Molecular Formula: C72H70FNO6
• Molecular Weight: 1064.35 g/mol
• Exact Mass: 1063.52
• IUPAC Name: [4-[[21-ethyl-5-(4-fluorophenyl)-21-methoxy-10-methyl-5-(4-piperidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]oxycarbonyl]phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
• SMILES: CCCCCC1CCC(c2ccc(-c3ccc(C(=O)Oc4ccc(C(=O)Oc5cc6c7c(c8c(c6cc5C)OC(c5ccc(F)cc5)(c5ccc(N6CCCCC6)cc5)C=C8)C(CC)(OC)c5ccccc5-7)cc4)cc3)cc2)CC1
• InChI: InChI=1S/C72H70FNO6/c1-5-7-9-14-48-17-19-49(20-18-48)50-21-23-51(24-22-50)52-25-27-53(28-26-52)69(75)78-59-39-29-54(30-40-59)70(76)79-65-46-62-63(45-47(65)3)68-61(67-66(62)60-15-10-11-16-64(60)71(67,6-2)77-4)41-42-72(80-68,55-31-35-57(73)36-32-55)56-33-37-58(38-34-56)74-43-12-8-13-44-74/h10-11,15-16,21-42,45-46,48-49H,5-9,12-14,17-20,43-44H2,1-4H3
• InChIKey: VIFLCYDGAOJXHU-UHFFFAOYSA-N
• XLogP: 17.87
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1064.35
LogP ≤ 5	17.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[[21-ethyl-5-(4-fluorophenyl)-21-methoxy-10-methyl-5-(4-piperidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]oxycarbonyl]phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate?

The IUPAC name of [4-[[21-ethyl-5-(4-fluorophenyl)-21-methoxy-10-methyl-5-(4-piperidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]oxycarbonyl]phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate (CID 58300754) is [4-[[21-ethyl-5-(4-fluorophenyl)-21-methoxy-10-methyl-5-(4-piperidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]oxycarbonyl]phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate.

What is the SMILES notation for [4-[[21-ethyl-5-(4-fluorophenyl)-21-methoxy-10-methyl-5-(4-piperidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]oxycarbonyl]phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate?

The canonical SMILES for [4-[[21-ethyl-5-(4-fluorophenyl)-21-methoxy-10-methyl-5-(4-piperidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]oxycarbonyl]phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate is CCCCCC1CCC(c2ccc(-c3ccc(C(=O)Oc4ccc(C(=O)Oc5cc6c7c(c8c(c6cc5C)OC(c5ccc(F)cc5)(c5ccc(N6CCCCC6)cc5)C=C8)C(CC)(OC)c5ccccc5-7)cc4)cc3)cc2)CC1.

What is the InChIKey of [4-[[21-ethyl-5-(4-fluorophenyl)-21-methoxy-10-methyl-5-(4-piperidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]oxycarbonyl]phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate?

The InChIKey is VIFLCYDGAOJXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H70FNO6/c1-5-7-9-14-48-17-19-49(20-18-48)50-21-23-51(24-22-50)52-25-27-53(28-26-52)69(75)78-59-39-29-54(30-40-59)70(76)79-65-46-62-63(45-47(65)3)68-61(67-66(62)60-15-10-11-16-64(60)71(67,6-2)77-4)41-42-72(80-68,55-31-35-57(73)36-32-55)56-33-37-58(38-34-56)74-43-12-8-13-44-74/h10-11,15-16,21-42,45-46,48-49H,5-9,12-14,17-20,43-44H2,1-4H3.

What are the key properties of [4-[[21-ethyl-5-(4-fluorophenyl)-21-methoxy-10-methyl-5-(4-piperidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]oxycarbonyl]phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate?

[4-[[21-ethyl-5-(4-fluorophenyl)-21-methoxy-10-methyl-5-(4-piperidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]oxycarbonyl]phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate has a molecular weight of 1064.35 g/mol, XLogP of 17.87, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[21-ethyl-5-(4-fluorophenyl)-21-methoxy-10-methyl-5-(4-piperidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]oxycarbonyl]phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate is sourced from PubChem (CID 58300754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).