1-[(10S)-13,15-dimethyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone;ethane

C24H39F3O — CID 171643030

About 1-[(10S)-13,15-dimethyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone;ethane

1-[(10S)-13,15-dimethyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone;ethane (PubChem CID 171643030) has the molecular formula C24H39F3O and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-[(10S)-13,15-dimethyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone;ethane.

Molecular Properties

• Compound Name: 1-[(10S)-13,15-dimethyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone;ethane
• PubChem CID: 171643030
• Molecular Formula: C24H39F3O
• Molecular Weight: 400.57 g/mol
• Exact Mass: 400.30
• IUPAC Name: 1-[(10S)-13,15-dimethyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone;ethane
• SMILES: CC.CC(=O)C1CC(C)C2C3CCC4CC(C(F)(F)F)CC[C@@H]4C3CCC12C
• InChI: InChI=1S/C22H33F3O.C2H6/c1-12-10-19(13(2)26)21(3)9-8-17-16-7-5-15(22(23,24)25)11-14(16)4-6-18(17)20(12)21;1-2/h12,14-20H,4-11H2,1-3H3;1-2H3/t12?,14?,15?,16-,17?,18?,19?,20?,21?;/m0./s1
• InChIKey: JXPUHXAZJIQBLH-MWRYYVLVSA-N
• XLogP: 7.29
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.57
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

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

The IUPAC name of 1-[(10S)-13,15-dimethyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone;ethane (CID 171643030) is 1-[(10S)-13,15-dimethyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone;ethane.

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

The canonical SMILES for 1-[(10S)-13,15-dimethyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone;ethane is CC.CC(=O)C1CC(C)C2C3CCC4CC(C(F)(F)F)CC[C@@H]4C3CCC12C.

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

The InChIKey is JXPUHXAZJIQBLH-MWRYYVLVSA-N. The full InChI is InChI=1S/C22H33F3O.C2H6/c1-12-10-19(13(2)26)21(3)9-8-17-16-7-5-15(22(23,24)25)11-14(16)4-6-18(17)20(12)21;1-2/h12,14-20H,4-11H2,1-3H3;1-2H3/t12?,14?,15?,16-,17?,18?,19?,20?,21?;/m0./s1.

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

1-[(10S)-13,15-dimethyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone;ethane has a molecular weight of 400.57 g/mol, XLogP of 7.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(10S)-13,15-dimethyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone;ethane is sourced from PubChem (CID 171643030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).