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

C27H41F3O5 — CID 178033642

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

3-[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl]oxy-3-oxopropanoic acid (PubChem CID 178033642) has the molecular formula C27H41F3O5 and a molecular weight of 502.61 g/mol. Its IUPAC name is 3-[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl]oxy-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl]oxy-3-oxopropanoic acid
• PubChem CID: 178033642
• Molecular Formula: C27H41F3O5
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.29
• IUPAC Name: 3-[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl]oxy-3-oxopropanoic acid
• SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](C)OC(=O)CC(=O)O
• InChI: InChI=1S/C27H41F3O5/c1-15(16(2)35-23(33)13-22(31)32)19-7-8-20-18-6-5-17-14-26(34,27(28,29)30)12-11-24(17,3)21(18)9-10-25(19,20)4/h15-21,34H,5-14H2,1-4H3,(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,24+,25-,26-/m1/s1
• InChIKey: NEKSEAJNDOPENX-MVMNYJQCSA-N
• XLogP: 5.98
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl]oxy-3-oxopropanoic acid (CID 178033642) is 3-[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl]oxy-3-oxopropanoic acid.

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

The canonical SMILES for 3-[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl]oxy-3-oxopropanoic acid is C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](C)OC(=O)CC(=O)O.

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

The InChIKey is NEKSEAJNDOPENX-MVMNYJQCSA-N. The full InChI is InChI=1S/C27H41F3O5/c1-15(16(2)35-23(33)13-22(31)32)19-7-8-20-18-6-5-17-14-26(34,27(28,29)30)12-11-24(17,3)21(18)9-10-25(19,20)4/h15-21,34H,5-14H2,1-4H3,(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,24+,25-,26-/m1/s1.

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

3-[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl]oxy-3-oxopropanoic acid has a molecular weight of 502.61 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl]oxy-3-oxopropanoic acid is sourced from PubChem (CID 178033642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).