4-[4-[24,25-dimethoxy-19-(4-methoxyphenyl)-3',3'-dimethylspiro[20-oxahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-1(15),2,4,6,8,10,12,16(21),17,22,24,26-dodecaene-14,1'-cyclobutane]-19-yl]phenyl]morpholine

C50H47NO5 — CID 59480281

About 4-[4-[24,25-dimethoxy-19-(4-methoxyphenyl)-3',3'-dimethylspiro[20-oxahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-1(15),2,4,6,8,10,12,16(21),17,22,24,26-dodecaene-14,1'-cyclobutane]-19-yl]phenyl]morpholine

4-[4-[24,25-dimethoxy-19-(4-methoxyphenyl)-3',3'-dimethylspiro[20-oxahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-1(15),2,4,6,8,10,12,16(21),17,22,24,26-dodecaene-14,1'-cyclobutane]-19-yl]phenyl]morpholine (PubChem CID 59480281) has the molecular formula C50H47NO5 and a molecular weight of 741.93 g/mol. Its IUPAC name is 4-[4-[24,25-dimethoxy-19-(4-methoxyphenyl)-3',3'-dimethylspiro[20-oxahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-1(15),2,4,6,8,10,12,16(21),17,22,24,26-dodecaene-14,1'-cyclobutane]-19-yl]phenyl]morpholine.

Molecular Properties

• Compound Name: 4-[4-[24,25-dimethoxy-19-(4-methoxyphenyl)-3',3'-dimethylspiro[20-oxahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-1(15),2,4,6,8,10,12,16(21),17,22,24,26-dodecaene-14,1'-cyclobutane]-19-yl]phenyl]morpholine
• PubChem CID: 59480281
• Molecular Formula: C50H47NO5
• Molecular Weight: 741.93 g/mol
• Exact Mass: 741.35
• IUPAC Name: 4-[4-[24,25-dimethoxy-19-(4-methoxyphenyl)-3',3'-dimethylspiro[20-oxahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-1(15),2,4,6,8,10,12,16(21),17,22,24,26-dodecaene-14,1'-cyclobutane]-19-yl]phenyl]morpholine
• SMILES: COc1ccc(C2(c3ccc(N4CCOCC4)cc3)C=Cc3c4c(c5cc(OC)c(OC)cc5c3O2)-c2ccccc2-c2ccccc2C42CC(C)(C)C2)cc1
• InChI: InChI=1S/C50H47NO5/c1-48(2)30-49(31-48)42-13-9-8-11-37(42)36-10-6-7-12-38(36)45-40-28-43(53-4)44(54-5)29-41(40)47-39(46(45)49)22-23-50(56-47,33-16-20-35(52-3)21-17-33)32-14-18-34(19-15-32)51-24-26-55-27-25-51/h6-23,28-29H,24-27,30-31H2,1-5H3
• InChIKey: YFYIUPCCBZILDX-UHFFFAOYSA-N
• XLogP: 10.81
• TPSA: 49.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.93
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[24,25-dimethoxy-19-(4-methoxyphenyl)-3',3'-dimethylspiro[20-oxahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-1(15),2,4,6,8,10,12,16(21),17,22,24,26-dodecaene-14,1'-cyclobutane]-19-yl]phenyl]morpholine?

The IUPAC name of 4-[4-[24,25-dimethoxy-19-(4-methoxyphenyl)-3',3'-dimethylspiro[20-oxahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-1(15),2,4,6,8,10,12,16(21),17,22,24,26-dodecaene-14,1'-cyclobutane]-19-yl]phenyl]morpholine (CID 59480281) is 4-[4-[24,25-dimethoxy-19-(4-methoxyphenyl)-3',3'-dimethylspiro[20-oxahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-1(15),2,4,6,8,10,12,16(21),17,22,24,26-dodecaene-14,1'-cyclobutane]-19-yl]phenyl]morpholine.

What is the SMILES notation for 4-[4-[24,25-dimethoxy-19-(4-methoxyphenyl)-3',3'-dimethylspiro[20-oxahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-1(15),2,4,6,8,10,12,16(21),17,22,24,26-dodecaene-14,1'-cyclobutane]-19-yl]phenyl]morpholine?

The canonical SMILES for 4-[4-[24,25-dimethoxy-19-(4-methoxyphenyl)-3',3'-dimethylspiro[20-oxahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-1(15),2,4,6,8,10,12,16(21),17,22,24,26-dodecaene-14,1'-cyclobutane]-19-yl]phenyl]morpholine is COc1ccc(C2(c3ccc(N4CCOCC4)cc3)C=Cc3c4c(c5cc(OC)c(OC)cc5c3O2)-c2ccccc2-c2ccccc2C42CC(C)(C)C2)cc1.

What is the InChIKey of 4-[4-[24,25-dimethoxy-19-(4-methoxyphenyl)-3',3'-dimethylspiro[20-oxahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-1(15),2,4,6,8,10,12,16(21),17,22,24,26-dodecaene-14,1'-cyclobutane]-19-yl]phenyl]morpholine?

The InChIKey is YFYIUPCCBZILDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H47NO5/c1-48(2)30-49(31-48)42-13-9-8-11-37(42)36-10-6-7-12-38(36)45-40-28-43(53-4)44(54-5)29-41(40)47-39(46(45)49)22-23-50(56-47,33-16-20-35(52-3)21-17-33)32-14-18-34(19-15-32)51-24-26-55-27-25-51/h6-23,28-29H,24-27,30-31H2,1-5H3.

What are the key properties of 4-[4-[24,25-dimethoxy-19-(4-methoxyphenyl)-3',3'-dimethylspiro[20-oxahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-1(15),2,4,6,8,10,12,16(21),17,22,24,26-dodecaene-14,1'-cyclobutane]-19-yl]phenyl]morpholine?

4-[4-[24,25-dimethoxy-19-(4-methoxyphenyl)-3',3'-dimethylspiro[20-oxahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-1(15),2,4,6,8,10,12,16(21),17,22,24,26-dodecaene-14,1'-cyclobutane]-19-yl]phenyl]morpholine has a molecular weight of 741.93 g/mol, XLogP of 10.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[24,25-dimethoxy-19-(4-methoxyphenyl)-3',3'-dimethylspiro[20-oxahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-1(15),2,4,6,8,10,12,16(21),17,22,24,26-dodecaene-14,1'-cyclobutane]-19-yl]phenyl]morpholine is sourced from PubChem (CID 59480281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).