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

C21H31F3 — CID 171642582

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

(3S,5R,8R,10S,13S,17Z)-17-ethylidene-13-methyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 171642582) has the molecular formula C21H31F3 and a molecular weight of 340.47 g/mol. Its IUPAC name is (3S,5R,8R,10S,13S,17Z)-17-ethylidene-13-methyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (3S,5R,8R,10S,13S,17Z)-17-ethylidene-13-methyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 171642582
• Molecular Formula: C21H31F3
• Molecular Weight: 340.47 g/mol
• Exact Mass: 340.24
• IUPAC Name: (3S,5R,8R,10S,13S,17Z)-17-ethylidene-13-methyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: C/C=C1/CCC2[C@@H]3CC[C@@H]4C[C@@H](C(F)(F)F)CC[C@@H]4C3CC[C@]12C
• InChI: InChI=1S/C21H31F3/c1-3-14-6-9-19-18-7-4-13-12-15(21(22,23)24)5-8-16(13)17(18)10-11-20(14,19)2/h3,13,15-19H,4-12H2,1-2H3/b14-3-/t13-,15+,16+,17?,18-,19?,20-/m1/s1
• InChIKey: NCLVQELSIZUBAY-PMEBETESSA-N
• XLogP: 6.76
• TPSA: 0.00 Ų
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	340.47
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,5R,8R,10S,13S,17Z)-17-ethylidene-13-methyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 171642582) is (3S,5R,8R,10S,13S,17Z)-17-ethylidene-13-methyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene.

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

The canonical SMILES for (3S,5R,8R,10S,13S,17Z)-17-ethylidene-13-methyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene is C/C=C1/CCC2[C@@H]3CC[C@@H]4C[C@@H](C(F)(F)F)CC[C@@H]4C3CC[C@]12C.

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

The InChIKey is NCLVQELSIZUBAY-PMEBETESSA-N. The full InChI is InChI=1S/C21H31F3/c1-3-14-6-9-19-18-7-4-13-12-15(21(22,23)24)5-8-16(13)17(18)10-11-20(14,19)2/h3,13,15-19H,4-12H2,1-2H3/b14-3-/t13-,15+,16+,17?,18-,19?,20-/m1/s1.

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

(3S,5R,8R,10S,13S,17Z)-17-ethylidene-13-methyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 340.47 g/mol, XLogP of 6.76, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,8R,10S,13S,17Z)-17-ethylidene-13-methyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 171642582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).