[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[[(2,4-dimethoxyphenyl)methyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone

C53H59ClF3NO8 — CID 3525559

About [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[[(2,4-dimethoxyphenyl)methyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone

[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[[(2,4-dimethoxyphenyl)methyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (PubChem CID 3525559) has the molecular formula C53H59ClF3NO8 and a molecular weight of 930.50 g/mol. Its IUPAC name is [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[[(2,4-dimethoxyphenyl)methyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone.

Molecular Properties

• Compound Name: [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[[(2,4-dimethoxyphenyl)methyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
• PubChem CID: 3525559
• Molecular Formula: C53H59ClF3NO8
• Molecular Weight: 930.50 g/mol
• Exact Mass: 929.39
• IUPAC Name: [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[[(2,4-dimethoxyphenyl)methyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
• SMILES: COc1ccc(CN(CC(O)COCc2ccccc2)CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)CC(O)CCC(C)=CCCC32C)c(OC)c1
• InChI: InChI=1S/C53H59ClF3NO8/c1-34-9-8-23-51(2)45(22-24-52(51,62)33-58(29-37-14-17-41(63-3)28-49(37)64-4)30-40(60)32-65-31-35-10-6-5-7-11-35)42-18-13-36(25-39(59)16-12-34)26-43(42)50(61)48-21-20-47(66-48)44-27-38(53(55,56)57)15-19-46(44)54/h5-7,9-11,13-15,17-21,26-28,39-40,45,59-60,62H,8,12,16,22-25,29-33H2,1-4H3
• InChIKey: QDPIUSLVIRVABG-UHFFFAOYSA-N
• XLogP: 10.99
• TPSA: 121.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.50
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[[(2,4-dimethoxyphenyl)methyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?

The IUPAC name of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[[(2,4-dimethoxyphenyl)methyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (CID 3525559) is [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[[(2,4-dimethoxyphenyl)methyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone.

What is the SMILES notation for [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[[(2,4-dimethoxyphenyl)methyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?

The canonical SMILES for [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[[(2,4-dimethoxyphenyl)methyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is COc1ccc(CN(CC(O)COCc2ccccc2)CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)CC(O)CCC(C)=CCCC32C)c(OC)c1.

What is the InChIKey of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[[(2,4-dimethoxyphenyl)methyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?

The InChIKey is QDPIUSLVIRVABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H59ClF3NO8/c1-34-9-8-23-51(2)45(22-24-52(51,62)33-58(29-37-14-17-41(63-3)28-49(37)64-4)30-40(60)32-65-31-35-10-6-5-7-11-35)42-18-13-36(25-39(59)16-12-34)26-43(42)50(61)48-21-20-47(66-48)44-27-38(53(55,56)57)15-19-46(44)54/h5-7,9-11,13-15,17-21,26-28,39-40,45,59-60,62H,8,12,16,22-25,29-33H2,1-4H3.

What are the key properties of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[[(2,4-dimethoxyphenyl)methyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?

[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[[(2,4-dimethoxyphenyl)methyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone has a molecular weight of 930.50 g/mol, XLogP of 10.99, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[[(2,4-dimethoxyphenyl)methyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is sourced from PubChem (CID 3525559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).