4-[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methyl]piperazine-1-carboxylic acid

C32H37F5N2O4 — CID 89314493

About 4-[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methyl]piperazine-1-carboxylic acid

4-[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methyl]piperazine-1-carboxylic acid (PubChem CID 89314493) has the molecular formula C32H37F5N2O4 and a molecular weight of 608.65 g/mol. Its IUPAC name is 4-[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methyl]piperazine-1-carboxylic acid
• PubChem CID: 89314493
• Molecular Formula: C32H37F5N2O4
• Molecular Weight: 608.65 g/mol
• Exact Mass: 608.27
• IUPAC Name: 4-[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methyl]piperazine-1-carboxylic acid
• SMILES: C[C@]12C[C@H](c3ccc(CN4CCN(C(=O)O)CC4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C32H37F5N2O4/c1-29-17-25(20-4-2-19(3-5-20)18-38-12-14-39(15-13-38)28(41)42)27-23-9-7-22(40)16-21(23)6-8-24(27)26(29)10-11-30(29,43)31(33,34)32(35,36)37/h2-5,16,24-26,43H,6-15,17-18H2,1H3,(H,41,42)/t24-,25+,26-,29-,30-/m0/s1
• InChIKey: CEHTXOFRKFXKDL-GJDJGZIVSA-N
• XLogP: 6.31
• TPSA: 81.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.65
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methyl]piperazine-1-carboxylic acid (CID 89314493) is 4-[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methyl]piperazine-1-carboxylic acid is C[C@]12C[C@H](c3ccc(CN4CCN(C(=O)O)CC4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F.

What is the InChIKey of 4-[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methyl]piperazine-1-carboxylic acid?

The InChIKey is CEHTXOFRKFXKDL-GJDJGZIVSA-N. The full InChI is InChI=1S/C32H37F5N2O4/c1-29-17-25(20-4-2-19(3-5-20)18-38-12-14-39(15-13-38)28(41)42)27-23-9-7-22(40)16-21(23)6-8-24(27)26(29)10-11-30(29,43)31(33,34)32(35,36)37/h2-5,16,24-26,43H,6-15,17-18H2,1H3,(H,41,42)/t24-,25+,26-,29-,30-/m0/s1.

What are the key properties of 4-[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methyl]piperazine-1-carboxylic acid?

4-[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 608.65 g/mol, XLogP of 6.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 89314493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).