4-[11-methoxy-5-(4-methoxyphenyl)-5-[4-[2-[(3Z)-2-methylhexa-1,3-dien-3-yl]oxyethoxy]phenyl]-21-pentyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-10-yl]-N,N-dimethylaniline

C59H65NO5 — CID 174329387

About 4-[11-methoxy-5-(4-methoxyphenyl)-5-[4-[2-[(3Z)-2-methylhexa-1,3-dien-3-yl]oxyethoxy]phenyl]-21-pentyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-10-yl]-N,N-dimethylaniline

4-[11-methoxy-5-(4-methoxyphenyl)-5-[4-[2-[(3Z)-2-methylhexa-1,3-dien-3-yl]oxyethoxy]phenyl]-21-pentyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-10-yl]-N,N-dimethylaniline (PubChem CID 174329387) has the molecular formula C59H65NO5 and a molecular weight of 868.17 g/mol. Its IUPAC name is 4-[11-methoxy-5-(4-methoxyphenyl)-5-[4-[2-[(3Z)-2-methylhexa-1,3-dien-3-yl]oxyethoxy]phenyl]-21-pentyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-10-yl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[11-methoxy-5-(4-methoxyphenyl)-5-[4-[2-[(3Z)-2-methylhexa-1,3-dien-3-yl]oxyethoxy]phenyl]-21-pentyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-10-yl]-N,N-dimethylaniline
• PubChem CID: 174329387
• Molecular Formula: C59H65NO5
• Molecular Weight: 868.17 g/mol
• Exact Mass: 867.49
• IUPAC Name: 4-[11-methoxy-5-(4-methoxyphenyl)-5-[4-[2-[(3Z)-2-methylhexa-1,3-dien-3-yl]oxyethoxy]phenyl]-21-pentyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-10-yl]-N,N-dimethylaniline
• SMILES: C=C(C)/C(=C/CC)OCCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc(OC)c(-c6ccc(N(C)C)cc6)cc5c3O2)-c2ccccc2C4(CCC)CCCCC)cc1
• InChI: InChI=1S/C59H65NO5/c1-10-13-16-34-58(33-12-3)52-19-15-14-18-47(52)55-50-39-54(62-9)49(41-20-26-44(27-21-41)60(6)7)38-51(50)57-48(56(55)58)32-35-59(65-57,42-22-28-45(61-8)29-23-42)43-24-30-46(31-25-43)63-36-37-64-53(17-11-2)40(4)5/h14-15,17-32,35,38-39H,4,10-13,16,33-34,36-37H2,1-3,5-9H3/b53-17-
• InChIKey: KTLLPFGODLDEEF-LVIRKZQJSA-N
• XLogP: 14.85
• TPSA: 49.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.17
LogP ≤ 5	14.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[11-methoxy-5-(4-methoxyphenyl)-5-[4-[2-[(3Z)-2-methylhexa-1,3-dien-3-yl]oxyethoxy]phenyl]-21-pentyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-10-yl]-N,N-dimethylaniline?

The IUPAC name of 4-[11-methoxy-5-(4-methoxyphenyl)-5-[4-[2-[(3Z)-2-methylhexa-1,3-dien-3-yl]oxyethoxy]phenyl]-21-pentyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-10-yl]-N,N-dimethylaniline (CID 174329387) is 4-[11-methoxy-5-(4-methoxyphenyl)-5-[4-[2-[(3Z)-2-methylhexa-1,3-dien-3-yl]oxyethoxy]phenyl]-21-pentyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-10-yl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[11-methoxy-5-(4-methoxyphenyl)-5-[4-[2-[(3Z)-2-methylhexa-1,3-dien-3-yl]oxyethoxy]phenyl]-21-pentyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-10-yl]-N,N-dimethylaniline?

The canonical SMILES for 4-[11-methoxy-5-(4-methoxyphenyl)-5-[4-[2-[(3Z)-2-methylhexa-1,3-dien-3-yl]oxyethoxy]phenyl]-21-pentyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-10-yl]-N,N-dimethylaniline is C=C(C)/C(=C/CC)OCCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc(OC)c(-c6ccc(N(C)C)cc6)cc5c3O2)-c2ccccc2C4(CCC)CCCCC)cc1.

What is the InChIKey of 4-[11-methoxy-5-(4-methoxyphenyl)-5-[4-[2-[(3Z)-2-methylhexa-1,3-dien-3-yl]oxyethoxy]phenyl]-21-pentyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-10-yl]-N,N-dimethylaniline?

The InChIKey is KTLLPFGODLDEEF-LVIRKZQJSA-N. The full InChI is InChI=1S/C59H65NO5/c1-10-13-16-34-58(33-12-3)52-19-15-14-18-47(52)55-50-39-54(62-9)49(41-20-26-44(27-21-41)60(6)7)38-51(50)57-48(56(55)58)32-35-59(65-57,42-22-28-45(61-8)29-23-42)43-24-30-46(31-25-43)63-36-37-64-53(17-11-2)40(4)5/h14-15,17-32,35,38-39H,4,10-13,16,33-34,36-37H2,1-3,5-9H3/b53-17-.

What are the key properties of 4-[11-methoxy-5-(4-methoxyphenyl)-5-[4-[2-[(3Z)-2-methylhexa-1,3-dien-3-yl]oxyethoxy]phenyl]-21-pentyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-10-yl]-N,N-dimethylaniline?

4-[11-methoxy-5-(4-methoxyphenyl)-5-[4-[2-[(3Z)-2-methylhexa-1,3-dien-3-yl]oxyethoxy]phenyl]-21-pentyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-10-yl]-N,N-dimethylaniline has a molecular weight of 868.17 g/mol, XLogP of 14.85, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[11-methoxy-5-(4-methoxyphenyl)-5-[4-[2-[(3Z)-2-methylhexa-1,3-dien-3-yl]oxyethoxy]phenyl]-21-pentyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-10-yl]-N,N-dimethylaniline is sourced from PubChem (CID 174329387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).