[4-[4-[21-hydroxy-10-methoxy-5,5-bis(4-methoxyphenyl)-21-(trifluoromethyl)-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-(4-pentylcyclohexyl)cyclohexane-1-carboxylate

C64H69F3N2O7 — CID 58300742

About [4-[4-[21-hydroxy-10-methoxy-5,5-bis(4-methoxyphenyl)-21-(trifluoromethyl)-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-(4-pentylcyclohexyl)cyclohexane-1-carboxylate

[4-[4-[21-hydroxy-10-methoxy-5,5-bis(4-methoxyphenyl)-21-(trifluoromethyl)-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-(4-pentylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 58300742) has the molecular formula C64H69F3N2O7 and a molecular weight of 1035.26 g/mol. Its IUPAC name is [4-[4-[21-hydroxy-10-methoxy-5,5-bis(4-methoxyphenyl)-21-(trifluoromethyl)-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-(4-pentylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [4-[4-[21-hydroxy-10-methoxy-5,5-bis(4-methoxyphenyl)-21-(trifluoromethyl)-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-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
• PubChem CID: 58300742
• Molecular Formula: C64H69F3N2O7
• Molecular Weight: 1035.26 g/mol
• Exact Mass: 1034.51
• IUPAC Name: [4-[4-[21-hydroxy-10-methoxy-5,5-bis(4-methoxyphenyl)-21-(trifluoromethyl)-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-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
• SMILES: CCCCCC1CCC(C2CCC(C(=O)Oc3ccc(N4CCN(c5cc6c7c(c8c(c6cc5OC)OC(c5ccc(OC)cc5)(c5ccc(OC)cc5)C=C8)C(O)(C(F)(F)F)c5ccccc5-7)CC4)cc3)CC2)CC1
• InChI: InChI=1S/C64H69F3N2O7/c1-5-6-7-10-41-13-15-42(16-14-41)43-17-19-44(20-18-43)61(70)75-50-31-25-47(26-32-50)68-35-37-69(38-36-68)56-39-53-54(40-57(56)74-4)60-52(59-58(53)51-11-8-9-12-55(51)63(59,71)64(65,66)67)33-34-62(76-60,45-21-27-48(72-2)28-22-45)46-23-29-49(73-3)30-24-46/h8-9,11-12,21-34,39-44,71H,5-7,10,13-20,35-38H2,1-4H3
• InChIKey: VNPMRRHSOKVSEN-UHFFFAOYSA-N
• XLogP: 14.42
• TPSA: 89.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.26
LogP ≤ 5	14.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-hydroxy-10-methoxy-5,5-bis(4-methoxyphenyl)-21-(trifluoromethyl)-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-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?

The IUPAC name of [4-[4-[21-hydroxy-10-methoxy-5,5-bis(4-methoxyphenyl)-21-(trifluoromethyl)-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-(4-pentylcyclohexyl)cyclohexane-1-carboxylate (CID 58300742) is [4-[4-[21-hydroxy-10-methoxy-5,5-bis(4-methoxyphenyl)-21-(trifluoromethyl)-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-(4-pentylcyclohexyl)cyclohexane-1-carboxylate.

What is the SMILES notation for [4-[4-[21-hydroxy-10-methoxy-5,5-bis(4-methoxyphenyl)-21-(trifluoromethyl)-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-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?

The canonical SMILES for [4-[4-[21-hydroxy-10-methoxy-5,5-bis(4-methoxyphenyl)-21-(trifluoromethyl)-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-(4-pentylcyclohexyl)cyclohexane-1-carboxylate is CCCCCC1CCC(C2CCC(C(=O)Oc3ccc(N4CCN(c5cc6c7c(c8c(c6cc5OC)OC(c5ccc(OC)cc5)(c5ccc(OC)cc5)C=C8)C(O)(C(F)(F)F)c5ccccc5-7)CC4)cc3)CC2)CC1.

What is the InChIKey of [4-[4-[21-hydroxy-10-methoxy-5,5-bis(4-methoxyphenyl)-21-(trifluoromethyl)-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-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?

The InChIKey is VNPMRRHSOKVSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H69F3N2O7/c1-5-6-7-10-41-13-15-42(16-14-41)43-17-19-44(20-18-43)61(70)75-50-31-25-47(26-32-50)68-35-37-69(38-36-68)56-39-53-54(40-57(56)74-4)60-52(59-58(53)51-11-8-9-12-55(51)63(59,71)64(65,66)67)33-34-62(76-60,45-21-27-48(72-2)28-22-45)46-23-29-49(73-3)30-24-46/h8-9,11-12,21-34,39-44,71H,5-7,10,13-20,35-38H2,1-4H3.

What are the key properties of [4-[4-[21-hydroxy-10-methoxy-5,5-bis(4-methoxyphenyl)-21-(trifluoromethyl)-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-(4-pentylcyclohexyl)cyclohexane-1-carboxylate?

[4-[4-[21-hydroxy-10-methoxy-5,5-bis(4-methoxyphenyl)-21-(trifluoromethyl)-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-(4-pentylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 1035.26 g/mol, XLogP of 14.42, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[21-hydroxy-10-methoxy-5,5-bis(4-methoxyphenyl)-21-(trifluoromethyl)-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-(4-pentylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 58300742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).