4-[2-[4-[11-(2,4-dimethoxyphenyl)-10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]-5-yl]phenoxy]ethoxy]-4-oxobutanoic acid

C57H58O10 — CID 146648703

About 4-[2-[4-[11-(2,4-dimethoxyphenyl)-10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]-5-yl]phenoxy]ethoxy]-4-oxobutanoic acid

4-[2-[4-[11-(2,4-dimethoxyphenyl)-10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]-5-yl]phenoxy]ethoxy]-4-oxobutanoic acid (PubChem CID 146648703) has the molecular formula C57H58O10 and a molecular weight of 903.08 g/mol. Its IUPAC name is 4-[2-[4-[11-(2,4-dimethoxyphenyl)-10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]-5-yl]phenoxy]ethoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[11-(2,4-dimethoxyphenyl)-10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]-5-yl]phenoxy]ethoxy]-4-oxobutanoic acid
• PubChem CID: 146648703
• Molecular Formula: C57H58O10
• Molecular Weight: 903.08 g/mol
• Exact Mass: 902.40
• IUPAC Name: 4-[2-[4-[11-(2,4-dimethoxyphenyl)-10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]-5-yl]phenoxy]ethoxy]-4-oxobutanoic acid
• SMILES: COc1ccc(C2(c3ccc(OCCOC(=O)CCC(=O)O)cc3)C=Cc3c4c(c5cc(-c6ccc(OC)cc6OC)c(OC)cc5c3O2)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1
• InChI: InChI=1S/C57H58O10/c1-54(2)32-55(3,4)34-56(33-54)46-12-10-9-11-41(46)51-44-30-43(40-22-21-39(62-6)29-47(40)63-7)48(64-8)31-45(44)53-42(52(51)56)25-26-57(67-53,35-13-17-37(61-5)18-14-35)36-15-19-38(20-16-36)65-27-28-66-50(60)24-23-49(58)59/h9-22,25-26,29-31H,23-24,27-28,32-34H2,1-8H3,(H,58,59)
• InChIKey: DGVFZPQRYDRAKT-UHFFFAOYSA-N
• XLogP: 12.18
• TPSA: 118.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.08
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[11-(2,4-dimethoxyphenyl)-10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]-5-yl]phenoxy]ethoxy]-4-oxobutanoic acid?

The IUPAC name of 4-[2-[4-[11-(2,4-dimethoxyphenyl)-10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]-5-yl]phenoxy]ethoxy]-4-oxobutanoic acid (CID 146648703) is 4-[2-[4-[11-(2,4-dimethoxyphenyl)-10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]-5-yl]phenoxy]ethoxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[2-[4-[11-(2,4-dimethoxyphenyl)-10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]-5-yl]phenoxy]ethoxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[2-[4-[11-(2,4-dimethoxyphenyl)-10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]-5-yl]phenoxy]ethoxy]-4-oxobutanoic acid is COc1ccc(C2(c3ccc(OCCOC(=O)CCC(=O)O)cc3)C=Cc3c4c(c5cc(-c6ccc(OC)cc6OC)c(OC)cc5c3O2)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1.

What is the InChIKey of 4-[2-[4-[11-(2,4-dimethoxyphenyl)-10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]-5-yl]phenoxy]ethoxy]-4-oxobutanoic acid?

The InChIKey is DGVFZPQRYDRAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H58O10/c1-54(2)32-55(3,4)34-56(33-54)46-12-10-9-11-41(46)51-44-30-43(40-22-21-39(62-6)29-47(40)63-7)48(64-8)31-45(44)53-42(52(51)56)25-26-57(67-53,35-13-17-37(61-5)18-14-35)36-15-19-38(20-16-36)65-27-28-66-50(60)24-23-49(58)59/h9-22,25-26,29-31H,23-24,27-28,32-34H2,1-8H3,(H,58,59).

What are the key properties of 4-[2-[4-[11-(2,4-dimethoxyphenyl)-10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]-5-yl]phenoxy]ethoxy]-4-oxobutanoic acid?

4-[2-[4-[11-(2,4-dimethoxyphenyl)-10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]-5-yl]phenoxy]ethoxy]-4-oxobutanoic acid has a molecular weight of 903.08 g/mol, XLogP of 12.18, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[11-(2,4-dimethoxyphenyl)-10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]-5-yl]phenoxy]ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 146648703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).