3-[[4-[(11R,13S,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]methylcarbamoylamino]propanoic acid

C31H35F5N2O5 — CID 89036252

IUPAC3-[[4-[(11R,13S,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]methylcarbamoylamino]propanoic acid
SMILESC[C@]12C[C@H](c3ccc(CNC(=O)NCCC(=O)O)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C31H35F5N2O5/c1-28-15-23(18-4-2-17(3-5-18)16-38-27(42)37-13-11-25(40)41)26-21-9-7-20(39)14-19(21)6-8-22(26)24(28)10-12-29(28,43)30(32,33)31(34,35)36/h2-5,14,22-24,43H,6-13,15-16H2,1H3,(H,40,41)(H2,37,38,42)/t22?,23-,24?,28+,29+/m1/s1
InChIKeyCEZMOAYMZVSHTE-XLJKZNDPSA-N
MW610.62 g/mol
LogP5.79
Rot. Bonds7

About 3-[[4-[(11R,13S,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]methylcarbamoylamino]propanoic acid

3-[[4-[(11R,13S,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]methylcarbamoylamino]propanoic acid (PubChem CID 89036252) has the molecular formula C31H35F5N2O5 and a molecular weight of 610.62 g/mol. Its IUPAC name is 3-[[4-[(11R,13S,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]methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(11R,13S,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]methylcarbamoylamino]propanoic acid
PubChem CID89036252
Molecular FormulaC31H35F5N2O5
Molecular Weight610.62 g/mol
Exact Mass610.25
IUPAC Name3-[[4-[(11R,13S,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]methylcarbamoylamino]propanoic acid
SMILESC[C@]12C[C@H](c3ccc(CNC(=O)NCCC(=O)O)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C31H35F5N2O5/c1-28-15-23(18-4-2-17(3-5-18)16-38-27(42)37-13-11-25(40)41)26-21-9-7-20(39)14-19(21)6-8-22(26)24(28)10-12-29(28,43)30(32,33)31(34,35)36/h2-5,14,22-24,43H,6-13,15-16H2,1H3,(H,40,41)(H2,37,38,42)/t22?,23-,24?,28+,29+/m1/s1
InChIKeyCEZMOAYMZVSHTE-XLJKZNDPSA-N
XLogP5.79
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.62
LogP ≤ 55.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[4-[(11R,13S,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]methylcarbamoylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(11R,13S,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]methylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[[4-[(11R,13S,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]methylcarbamoylamino]propanoic acid (CID 89036252) is 3-[[4-[(11R,13S,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]methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[(11R,13S,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]methylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[[4-[(11R,13S,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]methylcarbamoylamino]propanoic acid is C[C@]12C[C@H](c3ccc(CNC(=O)NCCC(=O)O)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-[[4-[(11R,13S,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]methylcarbamoylamino]propanoic acid?
The InChIKey is CEZMOAYMZVSHTE-XLJKZNDPSA-N. The full InChI is InChI=1S/C31H35F5N2O5/c1-28-15-23(18-4-2-17(3-5-18)16-38-27(42)37-13-11-25(40)41)26-21-9-7-20(39)14-19(21)6-8-22(26)24(28)10-12-29(28,43)30(32,33)31(34,35)36/h2-5,14,22-24,43H,6-13,15-16H2,1H3,(H,40,41)(H2,37,38,42)/t22?,23-,24?,28+,29+/m1/s1.
What are the key properties of 3-[[4-[(11R,13S,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]methylcarbamoylamino]propanoic acid?
3-[[4-[(11R,13S,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]methylcarbamoylamino]propanoic acid has a molecular weight of 610.62 g/mol, XLogP of 5.79, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(11R,13S,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]methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 89036252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).