1-benzyl-3-[(E)-3-[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]prop-2-enyl]urea

C37H39F5N2O3 — CID 89262128

IUPAC1-benzyl-3-[(E)-3-[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]prop-2-enyl]urea
SMILESC[C@]12C[C@H](c3ccc(/C=C/CNC(=O)NCc4ccccc4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C37H39F5N2O3/c1-34-21-30(25-11-9-23(10-12-25)8-5-19-43-33(46)44-22-24-6-3-2-4-7-24)32-28-16-14-27(45)20-26(28)13-15-29(32)31(34)17-18-35(34,47)36(38,39)37(40,41)42/h2-12,20,29-31,47H,13-19,21-22H2,1H3,(H2,43,44,46)/b8-5+/t29-,30+,31-,34-,35-/m0/s1
InChIKeyCLIFMRWLICGBIN-MACUJFCKSA-N
MW654.72 g/mol
LogP8.03
Rot. Bonds7

About 1-benzyl-3-[(E)-3-[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]prop-2-enyl]urea

1-benzyl-3-[(E)-3-[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]prop-2-enyl]urea (PubChem CID 89262128) has the molecular formula C37H39F5N2O3 and a molecular weight of 654.72 g/mol. Its IUPAC name is 1-benzyl-3-[(E)-3-[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]prop-2-enyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[(E)-3-[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]prop-2-enyl]urea
PubChem CID89262128
Molecular FormulaC37H39F5N2O3
Molecular Weight654.72 g/mol
Exact Mass654.29
IUPAC Name1-benzyl-3-[(E)-3-[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]prop-2-enyl]urea
SMILESC[C@]12C[C@H](c3ccc(/C=C/CNC(=O)NCc4ccccc4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C37H39F5N2O3/c1-34-21-30(25-11-9-23(10-12-25)8-5-19-43-33(46)44-22-24-6-3-2-4-7-24)32-28-16-14-27(45)20-26(28)13-15-29(32)31(34)17-18-35(34,47)36(38,39)37(40,41)42/h2-12,20,29-31,47H,13-19,21-22H2,1H3,(H2,43,44,46)/b8-5+/t29-,30+,31-,34-,35-/m0/s1
InChIKeyCLIFMRWLICGBIN-MACUJFCKSA-N
XLogP8.03
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.72
LogP ≤ 58.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-[(E)-3-[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]prop-2-enyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(E)-3-[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]prop-2-enyl]urea?
The IUPAC name of 1-benzyl-3-[(E)-3-[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]prop-2-enyl]urea (CID 89262128) is 1-benzyl-3-[(E)-3-[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]prop-2-enyl]urea.
What is the SMILES notation for 1-benzyl-3-[(E)-3-[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]prop-2-enyl]urea?
The canonical SMILES for 1-benzyl-3-[(E)-3-[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]prop-2-enyl]urea is C[C@]12C[C@H](c3ccc(/C=C/CNC(=O)NCc4ccccc4)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 1-benzyl-3-[(E)-3-[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]prop-2-enyl]urea?
The InChIKey is CLIFMRWLICGBIN-MACUJFCKSA-N. The full InChI is InChI=1S/C37H39F5N2O3/c1-34-21-30(25-11-9-23(10-12-25)8-5-19-43-33(46)44-22-24-6-3-2-4-7-24)32-28-16-14-27(45)20-26(28)13-15-29(32)31(34)17-18-35(34,47)36(38,39)37(40,41)42/h2-12,20,29-31,47H,13-19,21-22H2,1H3,(H2,43,44,46)/b8-5+/t29-,30+,31-,34-,35-/m0/s1.
What are the key properties of 1-benzyl-3-[(E)-3-[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]prop-2-enyl]urea?
1-benzyl-3-[(E)-3-[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]prop-2-enyl]urea has a molecular weight of 654.72 g/mol, XLogP of 8.03, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(E)-3-[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]prop-2-enyl]urea is sourced from PubChem (CID 89262128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).