4-[4-[5-(4-methoxyphenyl)-11-methyl-18-phenyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine

C50H49NO3 — CID 170973439

About 4-[4-[5-(4-methoxyphenyl)-11-methyl-18-phenyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine

4-[4-[5-(4-methoxyphenyl)-11-methyl-18-phenyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine (PubChem CID 170973439) has the molecular formula C50H49NO3 and a molecular weight of 711.95 g/mol. Its IUPAC name is 4-[4-[5-(4-methoxyphenyl)-11-methyl-18-phenyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine.

Molecular Properties

• Compound Name: 4-[4-[5-(4-methoxyphenyl)-11-methyl-18-phenyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine
• PubChem CID: 170973439
• Molecular Formula: C50H49NO3
• Molecular Weight: 711.95 g/mol
• Exact Mass: 711.37
• IUPAC Name: 4-[4-[5-(4-methoxyphenyl)-11-methyl-18-phenyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine
• SMILES: CCCC1(CCC)c2cc(-c3ccccc3)ccc2-c2c1c1c(c3ccc(C)cc23)OC(c2ccc(OC)cc2)(c2ccc(N3CCOCC3)cc2)C=C1
• InChI: InChI=1S/C50H49NO3/c1-5-25-49(26-6-2)45-33-36(35-10-8-7-9-11-35)13-23-42(45)46-44-32-34(3)12-22-41(44)48-43(47(46)49)24-27-50(54-48,38-16-20-40(52-4)21-17-38)37-14-18-39(19-15-37)51-28-30-53-31-29-51/h7-24,27,32-33H,5-6,25-26,28-31H2,1-4H3
• InChIKey: MZMJAKGEHIINKE-UHFFFAOYSA-N
• XLogP: 11.88
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.95
LogP ≤ 5	11.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[5-(4-methoxyphenyl)-11-methyl-18-phenyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine?

The IUPAC name of 4-[4-[5-(4-methoxyphenyl)-11-methyl-18-phenyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine (CID 170973439) is 4-[4-[5-(4-methoxyphenyl)-11-methyl-18-phenyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine.

What is the SMILES notation for 4-[4-[5-(4-methoxyphenyl)-11-methyl-18-phenyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine?

The canonical SMILES for 4-[4-[5-(4-methoxyphenyl)-11-methyl-18-phenyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine is CCCC1(CCC)c2cc(-c3ccccc3)ccc2-c2c1c1c(c3ccc(C)cc23)OC(c2ccc(OC)cc2)(c2ccc(N3CCOCC3)cc2)C=C1.

What is the InChIKey of 4-[4-[5-(4-methoxyphenyl)-11-methyl-18-phenyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine?

The InChIKey is MZMJAKGEHIINKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H49NO3/c1-5-25-49(26-6-2)45-33-36(35-10-8-7-9-11-35)13-23-42(45)46-44-32-34(3)12-22-41(44)48-43(47(46)49)24-27-50(54-48,38-16-20-40(52-4)21-17-38)37-14-18-39(19-15-37)51-28-30-53-31-29-51/h7-24,27,32-33H,5-6,25-26,28-31H2,1-4H3.

What are the key properties of 4-[4-[5-(4-methoxyphenyl)-11-methyl-18-phenyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine?

4-[4-[5-(4-methoxyphenyl)-11-methyl-18-phenyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine has a molecular weight of 711.95 g/mol, XLogP of 11.88, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-(4-methoxyphenyl)-11-methyl-18-phenyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine is sourced from PubChem (CID 170973439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).