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

C28H43F3O6 — CID 178033611

About 4-[(2S,3S)-3-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methoxybutan-2-yl]oxy-4-oxobutanoic acid

4-[(2S,3S)-3-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methoxybutan-2-yl]oxy-4-oxobutanoic acid (PubChem CID 178033611) has the molecular formula C28H43F3O6 and a molecular weight of 532.64 g/mol. Its IUPAC name is 4-[(2S,3S)-3-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methoxybutan-2-yl]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(2S,3S)-3-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methoxybutan-2-yl]oxy-4-oxobutanoic acid
• PubChem CID: 178033611
• Molecular Formula: C28H43F3O6
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.30
• IUPAC Name: 4-[(2S,3S)-3-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methoxybutan-2-yl]oxy-4-oxobutanoic acid
• SMILES: COC[C@@H](OC(=O)CCC(=O)O)[C@@H](C)[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
• InChI: InChI=1S/C28H43F3O6/c1-16(23(15-36-3)37-25(34)9-8-24(32)33)21-6-7-22-20-5-4-17-14-27(35,28(29,30)31)13-11-18(17)19(20)10-12-26(21,22)2/h16-23,35H,4-15H2,1-3H3,(H,32,33)/t16-,17+,18-,19+,20+,21+,22-,23+,26+,27+/m0/s1
• InChIKey: FXUVZJCQIOFWSC-WMFXNKCNSA-N
• XLogP: 5.61
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-3-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methoxybutan-2-yl]oxy-4-oxobutanoic acid?

The IUPAC name of 4-[(2S,3S)-3-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methoxybutan-2-yl]oxy-4-oxobutanoic acid (CID 178033611) is 4-[(2S,3S)-3-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methoxybutan-2-yl]oxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[(2S,3S)-3-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methoxybutan-2-yl]oxy-4-oxobutanoic acid?

The canonical SMILES for 4-[(2S,3S)-3-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methoxybutan-2-yl]oxy-4-oxobutanoic acid is COC[C@@H](OC(=O)CCC(=O)O)[C@@H](C)[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.

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

The InChIKey is FXUVZJCQIOFWSC-WMFXNKCNSA-N. The full InChI is InChI=1S/C28H43F3O6/c1-16(23(15-36-3)37-25(34)9-8-24(32)33)21-6-7-22-20-5-4-17-14-27(35,28(29,30)31)13-11-18(17)19(20)10-12-26(21,22)2/h16-23,35H,4-15H2,1-3H3,(H,32,33)/t16-,17+,18-,19+,20+,21+,22-,23+,26+,27+/m0/s1.

What are the key properties of 4-[(2S,3S)-3-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methoxybutan-2-yl]oxy-4-oxobutanoic acid?

4-[(2S,3S)-3-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methoxybutan-2-yl]oxy-4-oxobutanoic acid has a molecular weight of 532.64 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,3S)-3-[(3R,5R,8R,9R,10S,13S,14S,17R)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methoxybutan-2-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 178033611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).