methyl 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]methylamino]benzoate

C35H36F5NO4 — CID 53345921

IUPACmethyl 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]methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2ccc([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/C35H36F5NO4/c1-32-18-28(21-5-3-20(4-6-21)19-41-24-10-7-22(8-11-24)31(43)45-2)30-26-14-12-25(42)17-23(26)9-13-27(30)29(32)15-16-33(32,44)34(36,37)35(38,39)40/h3-8,10-11,17,27-29,41,44H,9,12-16,18-19H2,1-2H3/t27?,28-,29?,32+,33+/m1/s1
InChIKeyLJNDXQVVBLMKIZ-CUIGNWKOSA-N
MW629.67 g/mol
LogP7.91
Rot. Bonds6

About methyl 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]methylamino]benzoate

methyl 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]methylamino]benzoate (PubChem CID 53345921) has the molecular formula C35H36F5NO4 and a molecular weight of 629.67 g/mol. Its IUPAC name is methyl 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]methylamino]benzoate.

Molecular Properties

Compound Namemethyl 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]methylamino]benzoate
PubChem CID53345921
Molecular FormulaC35H36F5NO4
Molecular Weight629.67 g/mol
Exact Mass629.26
IUPAC Namemethyl 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]methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2ccc([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/C35H36F5NO4/c1-32-18-28(21-5-3-20(4-6-21)19-41-24-10-7-22(8-11-24)31(43)45-2)30-26-14-12-25(42)17-23(26)9-13-27(30)29(32)15-16-33(32,44)34(36,37)35(38,39)40/h3-8,10-11,17,27-29,41,44H,9,12-16,18-19H2,1-2H3/t27?,28-,29?,32+,33+/m1/s1
InChIKeyLJNDXQVVBLMKIZ-CUIGNWKOSA-N
XLogP7.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.67
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 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]methylamino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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]methylamino]benzoate?
The IUPAC name of methyl 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]methylamino]benzoate (CID 53345921) is methyl 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]methylamino]benzoate.
What is the SMILES notation for methyl 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]methylamino]benzoate?
The canonical SMILES for methyl 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]methylamino]benzoate is COC(=O)c1ccc(NCc2ccc([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 methyl 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]methylamino]benzoate?
The InChIKey is LJNDXQVVBLMKIZ-CUIGNWKOSA-N. The full InChI is InChI=1S/C35H36F5NO4/c1-32-18-28(21-5-3-20(4-6-21)19-41-24-10-7-22(8-11-24)31(43)45-2)30-26-14-12-25(42)17-23(26)9-13-27(30)29(32)15-16-33(32,44)34(36,37)35(38,39)40/h3-8,10-11,17,27-29,41,44H,9,12-16,18-19H2,1-2H3/t27?,28-,29?,32+,33+/m1/s1.
What are the key properties of methyl 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]methylamino]benzoate?
methyl 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]methylamino]benzoate has a molecular weight of 629.67 g/mol, XLogP of 7.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]methylamino]benzoate is sourced from PubChem (CID 53345921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).