ethyl N-[[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]methyl]-N-propylcarbamate

About ethyl N-[[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]methyl]-N-propylcarbamate

ethyl N-[[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]methyl]-N-propylcarbamate (PubChem CID 3643133) 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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylcarbamate.

Molecular Properties

Compound Name	ethyl N-[[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]methyl]-N-propylcarbamate
PubChem CID	3643133
Molecular Formula	C36H46F3NO5
Molecular Weight	629.76 g/mol
Exact Mass	629.33
IUPAC Name	ethyl N-[[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]methyl]-N-propylcarbamate
SMILES	CCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)c3cccc(C(F)(F)F)c3)CC(O)CCC5(C)C4CCC21C)C(=O)OCC
InChI	InChI=1S/C36H46F3NO5/c1-5-18-40(30(43)45-6-2)22-34(44)15-12-28-32(34,4)14-11-27-31(3)13-10-25(41)20-33(31)16-17-35(27,28)26(21-33)29(42)23-8-7-9-24(19-23)36(37,38)39/h7-9,16-17,19,21,25,27-28,41,44H,5-6,10-15,18,20,22H2,1-4H3
InChIKey	UPXVMFXYFZTMJW-UHFFFAOYSA-N
XLogP	7.35
TPSA	87.07 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.76
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[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]methyl]-N-propylcarbamate?

The IUPAC name of ethyl N-[[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]methyl]-N-propylcarbamate (CID 3643133) is ethyl N-[[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]methyl]-N-propylcarbamate.

What is the SMILES notation for ethyl N-[[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]methyl]-N-propylcarbamate?

The canonical SMILES for ethyl N-[[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]methyl]-N-propylcarbamate is CCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)c3cccc(C(F)(F)F)c3)CC(O)CCC5(C)C4CCC21C)C(=O)OCC.

What is the InChIKey of ethyl N-[[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]methyl]-N-propylcarbamate?

The InChIKey is UPXVMFXYFZTMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46F3NO5/c1-5-18-40(30(43)45-6-2)22-34(44)15-12-28-32(34,4)14-11-27-31(3)13-10-25(41)20-33(31)16-17-35(27,28)26(21-33)29(42)23-8-7-9-24(19-23)36(37,38)39/h7-9,16-17,19,21,25,27-28,41,44H,5-6,10-15,18,20,22H2,1-4H3.

What are the key properties of ethyl N-[[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]methyl]-N-propylcarbamate?

ethyl N-[[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]methyl]-N-propylcarbamate has a molecular weight of 629.76 g/mol, XLogP of 7.35, 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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylcarbamate is sourced from PubChem (CID 3643133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).