[10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-3-[4-[[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]amino]phenyl]-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] 2-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl]benzoate

C98H103NO8 — CID 90407551

About [10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-3-[4-[[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]amino]phenyl]-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] 2-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl]benzoate

[10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-3-[4-[[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]amino]phenyl]-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] 2-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl]benzoate (PubChem CID 90407551) has the molecular formula C98H103NO8 and a molecular weight of 1422.90 g/mol. Its IUPAC name is [10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-3-[4-[[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]amino]phenyl]-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] 2-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl]benzoate.

Molecular Properties

• Compound Name: [10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-3-[4-[[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]amino]phenyl]-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] 2-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl]benzoate
• PubChem CID: 90407551
• Molecular Formula: C98H103NO8
• Molecular Weight: 1422.90 g/mol
• Exact Mass: 1421.77
• IUPAC Name: [10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-3-[4-[[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]amino]phenyl]-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] 2-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl]benzoate
• SMILES: CCCCCC1CCC(c2ccc(-c3ccc(C(=O)Nc4ccc(C5=CC(c6ccc(C)cc6)(c6ccc(OC)cc6)Oc6c5c5c(c7cc(OC(=O)c8ccccc8-c8ccc(OC(=O)C9CCC(C%10CCC(CCCCC)CC%10)CC9)cc8)c(OC)cc67)-c6ccccc6C5(C)C)cc4)cc3)cc2)CC1
• InChI: InChI=1S/C98H103NO8/c1-8-10-12-18-64-26-30-66(31-27-64)68-34-36-69(37-35-68)70-38-42-74(43-39-70)94(100)99-78-54-46-73(47-55-78)86-62-98(76-50-24-63(3)25-51-76,77-52-58-79(103-6)59-53-77)107-93-85-61-88(104-7)89(60-84(85)90-83-22-16-17-23-87(83)97(4,5)92(90)91(86)93)106-96(102)82-21-15-14-20-81(82)72-48-56-80(57-49-72)105-95(101)75-44-40-71(41-45-75)67-32-28-65(29-33-67)19-13-11-9-2/h14-17,20-25,34-39,42-43,46-62,64-67,71,75H,8-13,18-19,26-33,40-41,44-45H2,1-7H3,(H,99,100)
• InChIKey: ZEYPDRDNSAYVHX-UHFFFAOYSA-N
• XLogP: 25.00
• TPSA: 109.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1422.90
LogP ≤ 5	25.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 [10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-3-[4-[[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]amino]phenyl]-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] 2-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl]benzoate?

The IUPAC name of [10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-3-[4-[[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]amino]phenyl]-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] 2-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl]benzoate (CID 90407551) is [10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-3-[4-[[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]amino]phenyl]-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] 2-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl]benzoate.

What is the SMILES notation for [10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-3-[4-[[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]amino]phenyl]-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] 2-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl]benzoate?

The canonical SMILES for [10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-3-[4-[[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]amino]phenyl]-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] 2-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl]benzoate is CCCCCC1CCC(c2ccc(-c3ccc(C(=O)Nc4ccc(C5=CC(c6ccc(C)cc6)(c6ccc(OC)cc6)Oc6c5c5c(c7cc(OC(=O)c8ccccc8-c8ccc(OC(=O)C9CCC(C%10CCC(CCCCC)CC%10)CC9)cc8)c(OC)cc67)-c6ccccc6C5(C)C)cc4)cc3)cc2)CC1.

What is the InChIKey of [10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-3-[4-[[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]amino]phenyl]-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] 2-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl]benzoate?

The InChIKey is ZEYPDRDNSAYVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H103NO8/c1-8-10-12-18-64-26-30-66(31-27-64)68-34-36-69(37-35-68)70-38-42-74(43-39-70)94(100)99-78-54-46-73(47-55-78)86-62-98(76-50-24-63(3)25-51-76,77-52-58-79(103-6)59-53-77)107-93-85-61-88(104-7)89(60-84(85)90-83-22-16-17-23-87(83)97(4,5)92(90)91(86)93)106-96(102)82-21-15-14-20-81(82)72-48-56-80(57-49-72)105-95(101)75-44-40-71(41-45-75)67-32-28-65(29-33-67)19-13-11-9-2/h14-17,20-25,34-39,42-43,46-62,64-67,71,75H,8-13,18-19,26-33,40-41,44-45H2,1-7H3,(H,99,100).

What are the key properties of [10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-3-[4-[[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]amino]phenyl]-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] 2-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl]benzoate?

[10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-3-[4-[[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]amino]phenyl]-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] 2-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl]benzoate has a molecular weight of 1422.90 g/mol, XLogP of 25.00, 23 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-methylphenyl)-3-[4-[[4-[4-(4-pentylcyclohexyl)phenyl]benzoyl]amino]phenyl]-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] 2-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl]benzoate is sourced from PubChem (CID 90407551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).