1-benzyl-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]methyl]urea

C35H37F5N2O3 — CID 88994952

IUPAC1-benzyl-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]methyl]urea
SMILESC[C@]12C[C@H](c3ccc(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/C35H37F5N2O3/c1-32-18-28(23-9-7-22(8-10-23)20-42-31(44)41-19-21-5-3-2-4-6-21)30-26-14-12-25(43)17-24(26)11-13-27(30)29(32)15-16-33(32,45)34(36,37)35(38,39)40/h2-10,17,27-29,45H,11-16,18-20H2,1H3,(H2,41,42,44)/t27-,28+,29-,32-,33-/m0/s1
InChIKeyGSEADRZERRDVFK-IUBAKRFESA-N
MW628.68 g/mol
LogP7.51
Rot. Bonds6

About 1-benzyl-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]methyl]urea

1-benzyl-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]methyl]urea (PubChem CID 88994952) has the molecular formula C35H37F5N2O3 and a molecular weight of 628.68 g/mol. Its IUPAC name is 1-benzyl-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]methyl]urea.

Molecular Properties

Compound Name1-benzyl-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]methyl]urea
PubChem CID88994952
Molecular FormulaC35H37F5N2O3
Molecular Weight628.68 g/mol
Exact Mass628.27
IUPAC Name1-benzyl-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]methyl]urea
SMILESC[C@]12C[C@H](c3ccc(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/C35H37F5N2O3/c1-32-18-28(23-9-7-22(8-10-23)20-42-31(44)41-19-21-5-3-2-4-6-21)30-26-14-12-25(43)17-24(26)11-13-27(30)29(32)15-16-33(32,45)34(36,37)35(38,39)40/h2-10,17,27-29,45H,11-16,18-20H2,1H3,(H2,41,42,44)/t27-,28+,29-,32-,33-/m0/s1
InChIKeyGSEADRZERRDVFK-IUBAKRFESA-N
XLogP7.51
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.68
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-benzyl-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]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-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]methyl]urea?
The IUPAC name of 1-benzyl-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]methyl]urea (CID 88994952) is 1-benzyl-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]methyl]urea.
What is the SMILES notation for 1-benzyl-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]methyl]urea?
The canonical SMILES for 1-benzyl-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]methyl]urea is C[C@]12C[C@H](c3ccc(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-[[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]urea?
The InChIKey is GSEADRZERRDVFK-IUBAKRFESA-N. The full InChI is InChI=1S/C35H37F5N2O3/c1-32-18-28(23-9-7-22(8-10-23)20-42-31(44)41-19-21-5-3-2-4-6-21)30-26-14-12-25(43)17-24(26)11-13-27(30)29(32)15-16-33(32,45)34(36,37)35(38,39)40/h2-10,17,27-29,45H,11-16,18-20H2,1H3,(H2,41,42,44)/t27-,28+,29-,32-,33-/m0/s1.
What are the key properties of 1-benzyl-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]methyl]urea?
1-benzyl-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]methyl]urea has a molecular weight of 628.68 g/mol, XLogP of 7.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-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]methyl]urea is sourced from PubChem (CID 88994952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).