10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethoxy]phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-18-carbonitrile

C49H53NO7 — CID 170338915

About 10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethoxy]phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-18-carbonitrile

10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethoxy]phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-18-carbonitrile (PubChem CID 170338915) has the molecular formula C49H53NO7 and a molecular weight of 767.96 g/mol. Its IUPAC name is 10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethoxy]phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-18-carbonitrile.

Molecular Properties

• Compound Name: 10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethoxy]phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-18-carbonitrile
• PubChem CID: 170338915
• Molecular Formula: C49H53NO7
• Molecular Weight: 767.96 g/mol
• Exact Mass: 767.38
• IUPAC Name: 10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethoxy]phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-18-carbonitrile
• SMILES: COc1ccc(C2(c3ccc(OCCOC(C)(C)CCOC(C)(C)C)cc3)C=Cc3c4c(c5cc(OC)c(OC)cc5c3O2)-c2ccc(C#N)cc2C4(C)C)cc1
• InChI: InChI=1S/C49H53NO7/c1-46(2,3)55-24-23-47(4,5)56-26-25-54-35-18-14-33(15-19-35)49(32-12-16-34(51-8)17-13-32)22-21-37-44-43(36-20-11-31(30-50)27-40(36)48(44,6)7)38-28-41(52-9)42(53-10)29-39(38)45(37)57-49/h11-22,27-29H,23-26H2,1-10H3
• InChIKey: RSLUBVMFJVUAJF-UHFFFAOYSA-N
• XLogP: 10.77
• TPSA: 88.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.96
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethoxy]phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-18-carbonitrile?

The IUPAC name of 10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethoxy]phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-18-carbonitrile (CID 170338915) is 10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethoxy]phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-18-carbonitrile.

What is the SMILES notation for 10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethoxy]phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-18-carbonitrile?

The canonical SMILES for 10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethoxy]phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-18-carbonitrile is COc1ccc(C2(c3ccc(OCCOC(C)(C)CCOC(C)(C)C)cc3)C=Cc3c4c(c5cc(OC)c(OC)cc5c3O2)-c2ccc(C#N)cc2C4(C)C)cc1.

What is the InChIKey of 10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethoxy]phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-18-carbonitrile?

The InChIKey is RSLUBVMFJVUAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H53NO7/c1-46(2,3)55-24-23-47(4,5)56-26-25-54-35-18-14-33(15-19-35)49(32-12-16-34(51-8)17-13-32)22-21-37-44-43(36-20-11-31(30-50)27-40(36)48(44,6)7)38-28-41(52-9)42(53-10)29-39(38)45(37)57-49/h11-22,27-29H,23-26H2,1-10H3.

What are the key properties of 10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethoxy]phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-18-carbonitrile?

10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethoxy]phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-18-carbonitrile has a molecular weight of 767.96 g/mol, XLogP of 10.77, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethoxy]phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-18-carbonitrile is sourced from PubChem (CID 170338915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).