(3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-[4-(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 164996106

About (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-[4-(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-[4-(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 164996106) 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-[4-(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-[4-(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: 164996106
• 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-[4-(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(Cn1cc(C(F)(F)F)cn1)[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(14-31-15-18(13-30-31)26(27,28)29)22-6-7-23-21-5-4-17-12-24(2,32)10-8-19(17)20(21)9-11-25(22,23)3/h13,15,17,19-23,32H,1,4-12,14H2,2-3H3/t17-,19+,20-,21-,22-,23+,24-,25-/m1/s1
• InChIKey: CBOOJOYMHIWNTD-RNCXMHEXSA-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-[4-(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-[4-(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 164996106) is (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-[4-(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-[4-(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-[4-(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(Cn1cc(C(F)(F)F)cn1)[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-[4-(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 CBOOJOYMHIWNTD-RNCXMHEXSA-N. The full InChI is InChI=1S/C26H37F3N2O/c1-16(14-31-15-18(13-30-31)26(27,28)29)22-6-7-23-21-5-4-17-12-24(2,32)10-8-19(17)20(21)9-11-25(22,23)3/h13,15,17,19-23,32H,1,4-12,14H2,2-3H3/t17-,19+,20-,21-,22-,23+,24-,25-/m1/s1.

What are the key properties of (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[3-[4-(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-[4-(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-[4-(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 164996106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).