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

C46H53ClF3NO8 — CID 3304569

About [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[[2,3-dihydroxypropyl-[(2,4-dimethoxyphenyl)methyl]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-[[2,3-dihydroxypropyl-[(2,4-dimethoxyphenyl)methyl]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 3304569) has the molecular formula C46H53ClF3NO8 and a molecular weight of 840.38 g/mol. Its IUPAC name is [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[[2,3-dihydroxypropyl-[(2,4-dimethoxyphenyl)methyl]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-[[2,3-dihydroxypropyl-[(2,4-dimethoxyphenyl)methyl]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: 3304569
• Molecular Formula: C46H53ClF3NO8
• Molecular Weight: 840.38 g/mol
• Exact Mass: 839.34
• IUPAC Name: [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[[2,3-dihydroxypropyl-[(2,4-dimethoxyphenyl)methyl]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)CO)CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)CC(O)CCC(C)=CCCC32C)c(OC)c1
• InChI: InChI=1S/C46H53ClF3NO8/c1-28-6-5-18-44(2)38(17-19-45(44,56)27-51(25-33(54)26-52)24-30-9-12-34(57-3)23-42(30)58-4)35-13-8-29(20-32(53)11-7-28)21-36(35)43(55)41-16-15-40(59-41)37-22-31(46(48,49)50)10-14-39(37)47/h6,8-10,12-16,21-23,32-33,38,52-54,56H,5,7,11,17-20,24-27H2,1-4H3
• InChIKey: BDBBIBLXGNWKMC-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 132.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.38
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	4
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-[[2,3-dihydroxypropyl-[(2,4-dimethoxyphenyl)methyl]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-[[2,3-dihydroxypropyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (CID 3304569) is [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[[2,3-dihydroxypropyl-[(2,4-dimethoxyphenyl)methyl]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-[[2,3-dihydroxypropyl-[(2,4-dimethoxyphenyl)methyl]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-[[2,3-dihydroxypropyl-[(2,4-dimethoxyphenyl)methyl]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)CO)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-[[2,3-dihydroxypropyl-[(2,4-dimethoxyphenyl)methyl]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 BDBBIBLXGNWKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53ClF3NO8/c1-28-6-5-18-44(2)38(17-19-45(44,56)27-51(25-33(54)26-52)24-30-9-12-34(57-3)23-42(30)58-4)35-13-8-29(20-32(53)11-7-28)21-36(35)43(55)41-16-15-40(59-41)37-22-31(46(48,49)50)10-14-39(37)47/h6,8-10,12-16,21-23,32-33,38,52-54,56H,5,7,11,17-20,24-27H2,1-4H3.

What are the key properties of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[[2,3-dihydroxypropyl-[(2,4-dimethoxyphenyl)methyl]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-[[2,3-dihydroxypropyl-[(2,4-dimethoxyphenyl)methyl]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 840.38 g/mol, XLogP of 8.76, 12 rotatable bonds, 4 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-[[2,3-dihydroxypropyl-[(2,4-dimethoxyphenyl)methyl]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 3304569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).