[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]methyl N-(4-tert-butylphenyl)carbamate

C38H42F5NO4 — CID 50997208

IUPAC[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]methyl N-(4-tert-butylphenyl)carbamate
SMILESCC(C)(C)c1ccc(NC(=O)OCc2ccc([C@H]3C[C@@]4(C)C(CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)cc2)cc1
InChIInChI=1S/C38H42F5NO4/c1-34(2,3)25-10-12-26(13-11-25)44-33(46)48-21-22-5-7-23(8-6-22)30-20-35(4)31(17-18-36(35,47)37(39,40)38(41,42)43)29-15-9-24-19-27(45)14-16-28(24)32(29)30/h5-8,10-13,19,29-31,47H,9,14-18,20-21H2,1-4H3,(H,44,46)/t29?,30-,31?,35+,36+/m1/s1
InChIKeyHSIUBZLFLVNMDP-MYSCRPECSA-N
MW671.75 g/mol
LogP9.56
Rot. Bonds5

About [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]methyl N-(4-tert-butylphenyl)carbamate

[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]methyl N-(4-tert-butylphenyl)carbamate (PubChem CID 50997208) has the molecular formula C38H42F5NO4 and a molecular weight of 671.75 g/mol. Its IUPAC name is [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]methyl N-(4-tert-butylphenyl)carbamate.

Molecular Properties

Compound Name[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]methyl N-(4-tert-butylphenyl)carbamate
PubChem CID50997208
Molecular FormulaC38H42F5NO4
Molecular Weight671.75 g/mol
Exact Mass671.30
IUPAC Name[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]methyl N-(4-tert-butylphenyl)carbamate
SMILESCC(C)(C)c1ccc(NC(=O)OCc2ccc([C@H]3C[C@@]4(C)C(CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)cc2)cc1
InChIInChI=1S/C38H42F5NO4/c1-34(2,3)25-10-12-26(13-11-25)44-33(46)48-21-22-5-7-23(8-6-22)30-20-35(4)31(17-18-36(35,47)37(39,40)38(41,42)43)29-15-9-24-19-27(45)14-16-28(24)32(29)30/h5-8,10-13,19,29-31,47H,9,14-18,20-21H2,1-4H3,(H,44,46)/t29?,30-,31?,35+,36+/m1/s1
InChIKeyHSIUBZLFLVNMDP-MYSCRPECSA-N
XLogP9.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.75
LogP ≤ 59.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [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]methyl N-(4-tert-butylphenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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]methyl N-(4-tert-butylphenyl)carbamate?
The IUPAC name of [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]methyl N-(4-tert-butylphenyl)carbamate (CID 50997208) is [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]methyl N-(4-tert-butylphenyl)carbamate.
What is the SMILES notation for [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]methyl N-(4-tert-butylphenyl)carbamate?
The canonical SMILES for [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]methyl N-(4-tert-butylphenyl)carbamate is CC(C)(C)c1ccc(NC(=O)OCc2ccc([C@H]3C[C@@]4(C)C(CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)cc2)cc1.
What is the InChIKey of [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]methyl N-(4-tert-butylphenyl)carbamate?
The InChIKey is HSIUBZLFLVNMDP-MYSCRPECSA-N. The full InChI is InChI=1S/C38H42F5NO4/c1-34(2,3)25-10-12-26(13-11-25)44-33(46)48-21-22-5-7-23(8-6-22)30-20-35(4)31(17-18-36(35,47)37(39,40)38(41,42)43)29-15-9-24-19-27(45)14-16-28(24)32(29)30/h5-8,10-13,19,29-31,47H,9,14-18,20-21H2,1-4H3,(H,44,46)/t29?,30-,31?,35+,36+/m1/s1.
What are the key properties of [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]methyl N-(4-tert-butylphenyl)carbamate?
[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]methyl N-(4-tert-butylphenyl)carbamate has a molecular weight of 671.75 g/mol, XLogP of 9.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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]methyl N-(4-tert-butylphenyl)carbamate is sourced from PubChem (CID 50997208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).