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

C51H53ClF3NO5 — CID 3392454

About [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-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]-[5,13-dihydroxy-5-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (PubChem CID 3392454) has the molecular formula C51H53ClF3NO5 and a molecular weight of 852.43 g/mol. Its IUPAC name is [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-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]-[5,13-dihydroxy-5-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
• PubChem CID: 3392454
• Molecular Formula: C51H53ClF3NO5
• Molecular Weight: 852.43 g/mol
• Exact Mass: 851.36
• IUPAC Name: [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
• SMILES: CC1=CCCC2(C)C(CCC2(O)CN2CCCC2C(O)(c2ccccc2)c2ccccc2)c2ccc(cc2C(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)CC(O)CC1
• InChI: InChI=1S/C51H53ClF3NO5/c1-33-11-9-26-48(2)42(25-27-49(48,59)32-56-28-10-16-46(56)50(60,35-12-5-3-6-13-35)36-14-7-4-8-15-36)39-21-18-34(29-38(57)20-17-33)30-40(39)47(58)45-24-23-44(61-45)41-31-37(51(53,54)55)19-22-43(41)52/h3-8,11-15,18-19,21-24,30-31,38,42,46,57,59-60H,9-10,16-17,20,25-29,32H2,1-2H3
• InChIKey: PSOFFHSWUOVWGN-UHFFFAOYSA-N
• XLogP: 11.29
• TPSA: 94.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.43
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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]-[5,13-dihydroxy-5-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-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]-[5,13-dihydroxy-5-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (CID 3392454) is [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-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]-[5,13-dihydroxy-5-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-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]-[5,13-dihydroxy-5-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is CC1=CCCC2(C)C(CCC2(O)CN2CCCC2C(O)(c2ccccc2)c2ccccc2)c2ccc(cc2C(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)CC(O)CC1.

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

The InChIKey is PSOFFHSWUOVWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H53ClF3NO5/c1-33-11-9-26-48(2)42(25-27-49(48,59)32-56-28-10-16-46(56)50(60,35-12-5-3-6-13-35)36-14-7-4-8-15-36)39-21-18-34(29-38(57)20-17-33)30-40(39)47(58)45-24-23-44(61-45)41-31-37(51(53,54)55)19-22-43(41)52/h3-8,11-15,18-19,21-24,30-31,38,42,46,57,59-60H,9-10,16-17,20,25-29,32H2,1-2H3.

What are the key properties of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-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]-[5,13-dihydroxy-5-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone has a molecular weight of 852.43 g/mol, XLogP of 11.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is sourced from PubChem (CID 3392454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).