ethyl 4-[[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]methoxycarbonylamino]benzoate

C37H38F5NO6 — CID 50997209

IUPACethyl 4-[[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]methoxycarbonylamino]benzoate
SMILESCCOC(=O)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/C37H38F5NO6/c1-3-48-32(45)23-8-11-25(12-9-23)43-33(46)49-20-21-4-6-22(7-5-21)29-19-34(2)30(16-17-35(34,47)36(38,39)37(40,41)42)28-14-10-24-18-26(44)13-15-27(24)31(28)29/h4-9,11-12,18,28-30,47H,3,10,13-17,19-20H2,1-2H3,(H,43,46)/t28?,29-,30?,34+,35+/m1/s1
InChIKeyDUOYVCSXPCMYFM-HGUGFXGISA-N
MW687.70 g/mol
LogP8.44
Rot. Bonds7

About ethyl 4-[[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]methoxycarbonylamino]benzoate

ethyl 4-[[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]methoxycarbonylamino]benzoate (PubChem CID 50997209) has the molecular formula C37H38F5NO6 and a molecular weight of 687.70 g/mol. Its IUPAC name is ethyl 4-[[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]methoxycarbonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[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]methoxycarbonylamino]benzoate
PubChem CID50997209
Molecular FormulaC37H38F5NO6
Molecular Weight687.70 g/mol
Exact Mass687.26
IUPAC Nameethyl 4-[[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]methoxycarbonylamino]benzoate
SMILESCCOC(=O)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/C37H38F5NO6/c1-3-48-32(45)23-8-11-25(12-9-23)43-33(46)49-20-21-4-6-22(7-5-21)29-19-34(2)30(16-17-35(34,47)36(38,39)37(40,41)42)28-14-10-24-18-26(44)13-15-27(24)31(28)29/h4-9,11-12,18,28-30,47H,3,10,13-17,19-20H2,1-2H3,(H,43,46)/t28?,29-,30?,34+,35+/m1/s1
InChIKeyDUOYVCSXPCMYFM-HGUGFXGISA-N
XLogP8.44
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.70
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[[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]methoxycarbonylamino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[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]methoxycarbonylamino]benzoate?
The IUPAC name of ethyl 4-[[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]methoxycarbonylamino]benzoate (CID 50997209) is ethyl 4-[[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]methoxycarbonylamino]benzoate.
What is the SMILES notation for ethyl 4-[[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]methoxycarbonylamino]benzoate?
The canonical SMILES for ethyl 4-[[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]methoxycarbonylamino]benzoate is CCOC(=O)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 ethyl 4-[[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]methoxycarbonylamino]benzoate?
The InChIKey is DUOYVCSXPCMYFM-HGUGFXGISA-N. The full InChI is InChI=1S/C37H38F5NO6/c1-3-48-32(45)23-8-11-25(12-9-23)43-33(46)49-20-21-4-6-22(7-5-21)29-19-34(2)30(16-17-35(34,47)36(38,39)37(40,41)42)28-14-10-24-18-26(44)13-15-27(24)31(28)29/h4-9,11-12,18,28-30,47H,3,10,13-17,19-20H2,1-2H3,(H,43,46)/t28?,29-,30?,34+,35+/m1/s1.
What are the key properties of ethyl 4-[[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]methoxycarbonylamino]benzoate?
ethyl 4-[[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]methoxycarbonylamino]benzoate has a molecular weight of 687.70 g/mol, XLogP of 8.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[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]methoxycarbonylamino]benzoate is sourced from PubChem (CID 50997209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).