(4R)-4-[(3S,5S,8R,9S,13R,14S)-3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

C24H37F3O2 — CID 171926737

About (4R)-4-[(3S,5S,8R,9S,13R,14S)-3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

(4R)-4-[(3S,5S,8R,9S,13R,14S)-3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 171926737) has the molecular formula C24H37F3O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is (4R)-4-[(3S,5S,8R,9S,13R,14S)-3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[(3S,5S,8R,9S,13R,14S)-3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
• PubChem CID: 171926737
• Molecular Formula: C24H37F3O2
• Molecular Weight: 414.55 g/mol
• Exact Mass: 414.27
• IUPAC Name: (4R)-4-[(3S,5S,8R,9S,13R,14S)-3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
• SMILES: C[C@H](CCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)C1(C)CC[C@H](F)C[C@H]1CC3(F)F
• InChI: InChI=1S/C24H37F3O2/c1-14(4-7-20(28)29)17-5-6-18-21-19(9-11-23(17,18)3)22(2)10-8-16(25)12-15(22)13-24(21,26)27/h14-19,21H,4-13H2,1-3H3,(H,28,29)/t14-,15+,16+,17?,18+,19+,21+,22?,23-/m1/s1
• InChIKey: UYIKKYYWCRDDCE-QHZMSHCZSA-N
• XLogP: 6.73
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.55
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,5S,8R,9S,13R,14S)-3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?

The IUPAC name of (4R)-4-[(3S,5S,8R,9S,13R,14S)-3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 171926737) is (4R)-4-[(3S,5S,8R,9S,13R,14S)-3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.

What is the SMILES notation for (4R)-4-[(3S,5S,8R,9S,13R,14S)-3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?

The canonical SMILES for (4R)-4-[(3S,5S,8R,9S,13R,14S)-3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is C[C@H](CCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)C1(C)CC[C@H](F)C[C@H]1CC3(F)F.

What is the InChIKey of (4R)-4-[(3S,5S,8R,9S,13R,14S)-3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?

The InChIKey is UYIKKYYWCRDDCE-QHZMSHCZSA-N. The full InChI is InChI=1S/C24H37F3O2/c1-14(4-7-20(28)29)17-5-6-18-21-19(9-11-23(17,18)3)22(2)10-8-16(25)12-15(22)13-24(21,26)27/h14-19,21H,4-13H2,1-3H3,(H,28,29)/t14-,15+,16+,17?,18+,19+,21+,22?,23-/m1/s1.

What are the key properties of (4R)-4-[(3S,5S,8R,9S,13R,14S)-3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?

(4R)-4-[(3S,5S,8R,9S,13R,14S)-3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 414.55 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3S,5S,8R,9S,13R,14S)-3,7,7-trifluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 171926737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).