17-[(2R)-4,4-dimethylpentan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C27H45F3 — CID 174290213

About 17-[(2R)-4,4-dimethylpentan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

17-[(2R)-4,4-dimethylpentan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 174290213) has the molecular formula C27H45F3 and a molecular weight of 426.65 g/mol. Its IUPAC name is 17-[(2R)-4,4-dimethylpentan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: 17-[(2R)-4,4-dimethylpentan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 174290213
• Molecular Formula: C27H45F3
• Molecular Weight: 426.65 g/mol
• Exact Mass: 426.35
• IUPAC Name: 17-[(2R)-4,4-dimethylpentan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: C[C@H](CC(C)(C)C)C1CCC2C3CCC4CC(C(F)(F)F)CCC4(C)C3CCC21C
• InChI: InChI=1S/C27H45F3/c1-17(16-24(2,3)4)21-9-10-22-20-8-7-18-15-19(27(28,29)30)11-13-25(18,5)23(20)12-14-26(21,22)6/h17-23H,7-16H2,1-6H3/t17-,18?,19?,20?,21?,22?,23?,25?,26?/m1/s1
• InChIKey: FXAPXOWKPKHPOZ-CNFHQOPTSA-N
• XLogP: 8.90
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.65
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

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

The IUPAC name of 17-[(2R)-4,4-dimethylpentan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 174290213) is 17-[(2R)-4,4-dimethylpentan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

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

The canonical SMILES for 17-[(2R)-4,4-dimethylpentan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is C[C@H](CC(C)(C)C)C1CCC2C3CCC4CC(C(F)(F)F)CCC4(C)C3CCC21C.

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

The InChIKey is FXAPXOWKPKHPOZ-CNFHQOPTSA-N. The full InChI is InChI=1S/C27H45F3/c1-17(16-24(2,3)4)21-9-10-22-20-8-7-18-15-19(27(28,29)30)11-13-25(18,5)23(20)12-14-26(21,22)6/h17-23H,7-16H2,1-6H3/t17-,18?,19?,20?,21?,22?,23?,25?,26?/m1/s1.

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

17-[(2R)-4,4-dimethylpentan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 426.65 g/mol, XLogP of 8.90, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[(2R)-4,4-dimethylpentan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 174290213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).