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

C23H36F4O2 — CID 178182832

About (3R,5R,8R,9R,10S,13S,14S,17R)-17-[(2S,3R)-4-fluoro-3-hydroxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-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,17R)-17-[(2S,3R)-4-fluoro-3-hydroxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 178182832) has the molecular formula C23H36F4O2 and a molecular weight of 420.53 g/mol. Its IUPAC name is (3R,5R,8R,9R,10S,13S,14S,17R)-17-[(2S,3R)-4-fluoro-3-hydroxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-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,17R)-17-[(2S,3R)-4-fluoro-3-hydroxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 178182832
• Molecular Formula: C23H36F4O2
• Molecular Weight: 420.53 g/mol
• Exact Mass: 420.27
• IUPAC Name: (3R,5R,8R,9R,10S,13S,14S,17R)-17-[(2S,3R)-4-fluoro-3-hydroxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C(F)(F)F)CC[C@@H]4[C@H]3CC[C@]12C)[C@@H](O)CF
• InChI: InChI=1S/C23H36F4O2/c1-13(20(28)12-24)18-5-6-19-17-4-3-14-11-22(29,23(25,26)27)10-8-15(14)16(17)7-9-21(18,19)2/h13-20,28-29H,3-12H2,1-2H3/t13-,14+,15-,16+,17+,18+,19-,20-,21+,22+/m0/s1
• InChIKey: ZTYQIDRKVROUNX-BBCWDGISSA-N
• XLogP: 5.52
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.53
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9R,10S,13S,14S,17R)-17-[(2S,3R)-4-fluoro-3-hydroxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-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,17R)-17-[(2S,3R)-4-fluoro-3-hydroxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 178182832) is (3R,5R,8R,9R,10S,13S,14S,17R)-17-[(2S,3R)-4-fluoro-3-hydroxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-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,17R)-17-[(2S,3R)-4-fluoro-3-hydroxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-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,17R)-17-[(2S,3R)-4-fluoro-3-hydroxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C(F)(F)F)CC[C@@H]4[C@H]3CC[C@]12C)[C@@H](O)CF.

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

The InChIKey is ZTYQIDRKVROUNX-BBCWDGISSA-N. The full InChI is InChI=1S/C23H36F4O2/c1-13(20(28)12-24)18-5-6-19-17-4-3-14-11-22(29,23(25,26)27)10-8-15(14)16(17)7-9-21(18,19)2/h13-20,28-29H,3-12H2,1-2H3/t13-,14+,15-,16+,17+,18+,19-,20-,21+,22+/m0/s1.

What are the key properties of (3R,5R,8R,9R,10S,13S,14S,17R)-17-[(2S,3R)-4-fluoro-3-hydroxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-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,17R)-17-[(2S,3R)-4-fluoro-3-hydroxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-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 420.53 g/mol, XLogP of 5.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,8R,9R,10S,13S,14S,17R)-17-[(2S,3R)-4-fluoro-3-hydroxybutan-2-yl]-13-methyl-3-(trifluoromethyl)-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 178182832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).