2-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

C38H41F3N2O3S — CID 3423752

IUPAC2-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCC2(O)CCC3C45C=CC6(C=C4C(=O)c4cccc(C(F)(F)F)c4)CC(O)CCC6(C)C5CCC32C)n1
InChIInChI=1S/C38H41F3N2O3S/c1-22-16-23(2)43-32(27(22)20-42)47-21-36(46)13-10-30-34(36,4)12-9-29-33(3)11-8-26(44)18-35(33)14-15-37(29,30)28(19-35)31(45)24-6-5-7-25(17-24)38(39,40)41/h5-7,14-17,19,26,29-30,44,46H,8-13,18,21H2,1-4H3
InChIKeyQTVSYXFEHVOBDZ-UHFFFAOYSA-N
MW662.82 g/mol
LogP8.16
Rot. Bonds5

About 2-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

2-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 3423752) has the molecular formula C38H41F3N2O3S and a molecular weight of 662.82 g/mol. Its IUPAC name is 2-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID3423752
Molecular FormulaC38H41F3N2O3S
Molecular Weight662.82 g/mol
Exact Mass662.28
IUPAC Name2-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCC2(O)CCC3C45C=CC6(C=C4C(=O)c4cccc(C(F)(F)F)c4)CC(O)CCC6(C)C5CCC32C)n1
InChIInChI=1S/C38H41F3N2O3S/c1-22-16-23(2)43-32(27(22)20-42)47-21-36(46)13-10-30-34(36,4)12-9-29-33(3)11-8-26(44)18-35(33)14-15-37(29,30)28(19-35)31(45)24-6-5-7-25(17-24)38(39,40)41/h5-7,14-17,19,26,29-30,44,46H,8-13,18,21H2,1-4H3
InChIKeyQTVSYXFEHVOBDZ-UHFFFAOYSA-N
XLogP8.16
TPSA94.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.82
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (CID 3423752) is 2-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCC2(O)CCC3C45C=CC6(C=C4C(=O)c4cccc(C(F)(F)F)c4)CC(O)CCC6(C)C5CCC32C)n1.
What is the InChIKey of 2-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is QTVSYXFEHVOBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F3N2O3S/c1-22-16-23(2)43-32(27(22)20-42)47-21-36(46)13-10-30-34(36,4)12-9-29-33(3)11-8-26(44)18-35(33)14-15-37(29,30)28(19-35)31(45)24-6-5-7-25(17-24)38(39,40)41/h5-7,14-17,19,26,29-30,44,46H,8-13,18,21H2,1-4H3.
What are the key properties of 2-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
2-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 662.82 g/mol, XLogP of 8.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 3423752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).