(3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-[3-(trifluoromethyl)pyrazol-1-yl]prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C26H37F3N2O — CID 157415227

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

(3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-[3-(trifluoromethyl)pyrazol-1-yl]prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 157415227) has the molecular formula C26H37F3N2O and a molecular weight of 450.59 g/mol. Its IUPAC name is (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-[3-(trifluoromethyl)pyrazol-1-yl]prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-[3-(trifluoromethyl)pyrazol-1-yl]prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 157415227
• Molecular Formula: C26H37F3N2O
• Molecular Weight: 450.59 g/mol
• Exact Mass: 450.29
• IUPAC Name: (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-[3-(trifluoromethyl)pyrazol-1-yl]prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C=C(Cn1ccc(C(F)(F)F)n1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C
• InChI: InChI=1S/C26H37F3N2O/c1-16(15-31-13-10-23(30-31)26(27,28)29)21-6-7-22-20-5-4-17-14-24(2,32)11-8-18(17)19(20)9-12-25(21,22)3/h10,13,17-22,32H,1,4-9,11-12,14-15H2,2-3H3/t17-,18+,19-,20-,21-,22+,24-,25-/m1/s1
• InChIKey: OUGITNJELRGQEV-JFNOBYMHSA-N
• XLogP: 6.48
• TPSA: 38.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.59
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-[3-(trifluoromethyl)pyrazol-1-yl]prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 157415227) is (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-[3-(trifluoromethyl)pyrazol-1-yl]prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-[3-(trifluoromethyl)pyrazol-1-yl]prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C=C(Cn1ccc(C(F)(F)F)n1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.

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

The InChIKey is OUGITNJELRGQEV-JFNOBYMHSA-N. The full InChI is InChI=1S/C26H37F3N2O/c1-16(15-31-13-10-23(30-31)26(27,28)29)21-6-7-22-20-5-4-17-14-24(2,32)11-8-18(17)19(20)9-12-25(21,22)3/h10,13,17-22,32H,1,4-9,11-12,14-15H2,2-3H3/t17-,18+,19-,20-,21-,22+,24-,25-/m1/s1.

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

(3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-[3-(trifluoromethyl)pyrazol-1-yl]prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 450.59 g/mol, XLogP of 6.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-[3-(trifluoromethyl)pyrazol-1-yl]prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 157415227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).