1-(4-tert-butylphenyl)-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

C38H43F5N2O3 — CID 88994768

IUPAC1-(4-tert-butylphenyl)-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
SMILESCC(C)(C)c1ccc(NC(=O)NCc2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)cc1
InChIInChI=1S/C38H43F5N2O3/c1-34(2,3)25-10-12-26(13-11-25)45-33(47)44-21-22-5-7-23(8-6-22)30-20-35(4)31(17-18-36(35,48)37(39,40)38(41,42)43)29-15-9-24-19-27(46)14-16-28(24)32(29)30/h5-8,10-13,19,29-31,48H,9,14-18,20-21H2,1-4H3,(H2,44,45,47)/t29-,30+,31-,35-,36-/m0/s1
InChIKeyOBRQHOCFZMPIGB-CGWUTTPTSA-N
MW670.76 g/mol
LogP9.13
Rot. Bonds5

About 1-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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 88994768) has the molecular formula C38H43F5N2O3 and a molecular weight of 670.76 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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 CID88994768
Molecular FormulaC38H43F5N2O3
Molecular Weight670.76 g/mol
Exact Mass670.32
IUPAC Name1-(4-tert-butylphenyl)-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
SMILESCC(C)(C)c1ccc(NC(=O)NCc2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)cc1
InChIInChI=1S/C38H43F5N2O3/c1-34(2,3)25-10-12-26(13-11-25)45-33(47)44-21-22-5-7-23(8-6-22)30-20-35(4)31(17-18-36(35,48)37(39,40)38(41,42)43)29-15-9-24-19-27(46)14-16-28(24)32(29)30/h5-8,10-13,19,29-31,48H,9,14-18,20-21H2,1-4H3,(H2,44,45,47)/t29-,30+,31-,35-,36-/m0/s1
InChIKeyOBRQHOCFZMPIGB-CGWUTTPTSA-N
XLogP9.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.76
LogP ≤ 59.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-tert-butylphenyl)-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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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 88994768) is 1-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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 CC(C)(C)c1ccc(NC(=O)NCc2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-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 OBRQHOCFZMPIGB-CGWUTTPTSA-N. The full InChI is InChI=1S/C38H43F5N2O3/c1-34(2,3)25-10-12-26(13-11-25)45-33(47)44-21-22-5-7-23(8-6-22)30-20-35(4)31(17-18-36(35,48)37(39,40)38(41,42)43)29-15-9-24-19-27(46)14-16-28(24)32(29)30/h5-8,10-13,19,29-31,48H,9,14-18,20-21H2,1-4H3,(H2,44,45,47)/t29-,30+,31-,35-,36-/m0/s1.
What are the key properties of 1-(4-tert-butylphenyl)-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-(4-tert-butylphenyl)-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 670.76 g/mol, XLogP of 9.13, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-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 88994768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).