1-benzyl-3-[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]prop-2-ynyl]urea

C37H37F5N2O3 — CID 50898760

IUPAC1-benzyl-3-[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]prop-2-ynyl]urea
SMILESC[C@]12C[C@H](c3ccc(C#CCNC(=O)NCc4ccccc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C37H37F5N2O3/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/h2-4,6-7,9-12,20,29-31,47H,13-19,21-22H2,1H3,(H2,43,44,46)/t29?,30-,31?,34+,35+/m1/s1
InChIKeyKBYLSBFPLORRCT-DBKASDSYSA-N
MW652.70 g/mol
LogP7.37
Rot. Bonds5

About 1-benzyl-3-[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]prop-2-ynyl]urea

1-benzyl-3-[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]prop-2-ynyl]urea (PubChem CID 50898760) has the molecular formula C37H37F5N2O3 and a molecular weight of 652.70 g/mol. Its IUPAC name is 1-benzyl-3-[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]prop-2-ynyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[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]prop-2-ynyl]urea
PubChem CID50898760
Molecular FormulaC37H37F5N2O3
Molecular Weight652.70 g/mol
Exact Mass652.27
IUPAC Name1-benzyl-3-[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]prop-2-ynyl]urea
SMILESC[C@]12C[C@H](c3ccc(C#CCNC(=O)NCc4ccccc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C37H37F5N2O3/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/h2-4,6-7,9-12,20,29-31,47H,13-19,21-22H2,1H3,(H2,43,44,46)/t29?,30-,31?,34+,35+/m1/s1
InChIKeyKBYLSBFPLORRCT-DBKASDSYSA-N
XLogP7.37
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.70
LogP ≤ 57.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-[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]prop-2-ynyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[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]prop-2-ynyl]urea?
The IUPAC name of 1-benzyl-3-[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]prop-2-ynyl]urea (CID 50898760) is 1-benzyl-3-[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]prop-2-ynyl]urea.
What is the SMILES notation for 1-benzyl-3-[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]prop-2-ynyl]urea?
The canonical SMILES for 1-benzyl-3-[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]prop-2-ynyl]urea is C[C@]12C[C@H](c3ccc(C#CCNC(=O)NCc4ccccc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-benzyl-3-[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]prop-2-ynyl]urea?
The InChIKey is KBYLSBFPLORRCT-DBKASDSYSA-N. The full InChI is InChI=1S/C37H37F5N2O3/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/h2-4,6-7,9-12,20,29-31,47H,13-19,21-22H2,1H3,(H2,43,44,46)/t29?,30-,31?,34+,35+/m1/s1.
What are the key properties of 1-benzyl-3-[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]prop-2-ynyl]urea?
1-benzyl-3-[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]prop-2-ynyl]urea has a molecular weight of 652.70 g/mol, XLogP of 7.37, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[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]prop-2-ynyl]urea is sourced from PubChem (CID 50898760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).