1-[10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-2-one;ethane

C25H41F3O — CID 171642643

About 1-[10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-2-one;ethane

1-[10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-2-one;ethane (PubChem CID 171642643) has the molecular formula C25H41F3O and a molecular weight of 414.60 g/mol. Its IUPAC name is 1-[10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-2-one;ethane.

Molecular Properties

• Compound Name: 1-[10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-2-one;ethane
• PubChem CID: 171642643
• Molecular Formula: C25H41F3O
• Molecular Weight: 414.60 g/mol
• Exact Mass: 414.31
• IUPAC Name: 1-[10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-2-one;ethane
• SMILES: CC.CC(=O)CC1CCC2C3CCC4CC(C(F)(F)F)CCC4(C)C3CCC12C
• InChI: InChI=1S/C23H35F3O.C2H6/c1-14(27)12-15-5-7-19-18-6-4-16-13-17(23(24,25)26)8-10-21(16,2)20(18)9-11-22(15,19)3;1-2/h15-20H,4-13H2,1-3H3;1-2H3
• InChIKey: RMXIZBNGQHSOKO-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.60
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 1-[10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-2-one;ethane?

The IUPAC name of 1-[10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-2-one;ethane (CID 171642643) is 1-[10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-2-one;ethane.

What is the SMILES notation for 1-[10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-2-one;ethane?

The canonical SMILES for 1-[10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-2-one;ethane is CC.CC(=O)CC1CCC2C3CCC4CC(C(F)(F)F)CCC4(C)C3CCC12C.

What is the InChIKey of 1-[10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-2-one;ethane?

The InChIKey is RMXIZBNGQHSOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F3O.C2H6/c1-14(27)12-15-5-7-19-18-6-4-16-13-17(23(24,25)26)8-10-21(16,2)20(18)9-11-22(15,19)3;1-2/h15-20H,4-13H2,1-3H3;1-2H3.

What are the key properties of 1-[10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-2-one;ethane?

1-[10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-2-one;ethane has a molecular weight of 414.60 g/mol, XLogP of 7.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-2-one;ethane is sourced from PubChem (CID 171642643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).