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

C25H41F3O — CID 171642407

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

ethane;2-[(1S)-1-[(3S)-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]oxirane (PubChem CID 171642407) has the molecular formula C25H41F3O and a molecular weight of 414.60 g/mol. Its IUPAC name is ethane;2-[(1S)-1-[(3S)-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]oxirane.

Molecular Properties

• Compound Name: ethane;2-[(1S)-1-[(3S)-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]oxirane
• PubChem CID: 171642407
• Molecular Formula: C25H41F3O
• Molecular Weight: 414.60 g/mol
• Exact Mass: 414.31
• IUPAC Name: ethane;2-[(1S)-1-[(3S)-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]oxirane
• SMILES: CC.C[C@H](C1CO1)C1CCC2C3CCC4C[C@@H](C(F)(F)F)CCC4C3CCC21C
• InChI: InChI=1S/C23H35F3O.C2H6/c1-13(21-12-27-21)19-7-8-20-18-5-3-14-11-15(23(24,25)26)4-6-16(14)17(18)9-10-22(19,20)2;1-2/h13-21H,3-12H2,1-2H3;1-2H3/t13-,14?,15-,16?,17?,18?,19?,20?,21?,22?;/m0./s1
• InChIKey: NQDYNVNPNGZSEN-XTOCNSJUSA-N
• XLogP: 7.49
• TPSA: 12.53 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	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethane;2-[(1S)-1-[(3S)-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]oxirane (CID 171642407) is ethane;2-[(1S)-1-[(3S)-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]oxirane.

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

The canonical SMILES for ethane;2-[(1S)-1-[(3S)-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]oxirane is CC.C[C@H](C1CO1)C1CCC2C3CCC4C[C@@H](C(F)(F)F)CCC4C3CCC21C.

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

The InChIKey is NQDYNVNPNGZSEN-XTOCNSJUSA-N. The full InChI is InChI=1S/C23H35F3O.C2H6/c1-13(21-12-27-21)19-7-8-20-18-5-3-14-11-15(23(24,25)26)4-6-16(14)17(18)9-10-22(19,20)2;1-2/h13-21H,3-12H2,1-2H3;1-2H3/t13-,14?,15-,16?,17?,18?,19?,20?,21?,22?;/m0./s1.

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

ethane;2-[(1S)-1-[(3S)-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]oxirane has a molecular weight of 414.60 g/mol, XLogP of 7.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[(1S)-1-[(3S)-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]oxirane is sourced from PubChem (CID 171642407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).