ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate

C36H46F3NO5 — CID 3382291

IUPACethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate
SMILESCCCN(CC1(O)CCC2c3ccc(cc3C(=O)c3cccc(C(F)(F)F)c3)CC(O)CCC(C)=CCCC21C)C(=O)OCC
InChIInChI=1S/C36H46F3NO5/c1-5-19-40(33(43)45-6-2)23-35(44)18-16-31-29-15-13-25(20-28(41)14-12-24(3)9-8-17-34(31,35)4)21-30(29)32(42)26-10-7-11-27(22-26)36(37,38)39/h7,9-11,13,15,21-22,28,31,41,44H,5-6,8,12,14,16-20,23H2,1-4H3
InChIKeyVNZZYOBOYBIJLI-UHFFFAOYSA-N
MW629.76 g/mol
LogP7.84
Rot. Bonds7

About ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate

ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate (PubChem CID 3382291) has the molecular formula C36H46F3NO5 and a molecular weight of 629.76 g/mol. Its IUPAC name is ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate.

Molecular Properties

Compound Nameethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate
PubChem CID3382291
Molecular FormulaC36H46F3NO5
Molecular Weight629.76 g/mol
Exact Mass629.33
IUPAC Nameethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate
SMILESCCCN(CC1(O)CCC2c3ccc(cc3C(=O)c3cccc(C(F)(F)F)c3)CC(O)CCC(C)=CCCC21C)C(=O)OCC
InChIInChI=1S/C36H46F3NO5/c1-5-19-40(33(43)45-6-2)23-35(44)18-16-31-29-15-13-25(20-28(41)14-12-24(3)9-8-17-34(31,35)4)21-30(29)32(42)26-10-7-11-27(22-26)36(37,38)39/h7,9-11,13,15,21-22,28,31,41,44H,5-6,8,12,14,16-20,23H2,1-4H3
InChIKeyVNZZYOBOYBIJLI-UHFFFAOYSA-N
XLogP7.84
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.76
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate 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 ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate?
The IUPAC name of ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate (CID 3382291) is ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate.
What is the SMILES notation for ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate?
The canonical SMILES for ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate is CCCN(CC1(O)CCC2c3ccc(cc3C(=O)c3cccc(C(F)(F)F)c3)CC(O)CCC(C)=CCCC21C)C(=O)OCC.
What is the InChIKey of ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate?
The InChIKey is VNZZYOBOYBIJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46F3NO5/c1-5-19-40(33(43)45-6-2)23-35(44)18-16-31-29-15-13-25(20-28(41)14-12-24(3)9-8-17-34(31,35)4)21-30(29)32(42)26-10-7-11-27(22-26)36(37,38)39/h7,9-11,13,15,21-22,28,31,41,44H,5-6,8,12,14,16-20,23H2,1-4H3.
What are the key properties of ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate?
ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate has a molecular weight of 629.76 g/mol, XLogP of 7.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate is sourced from PubChem (CID 3382291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).