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]-N-(2-phenylethyl)benzamide

C35H36F5NO3 — CID 53345269

IUPAC4-[(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]-N-(2-phenylethyl)benzamide
SMILESC[C@]12C[C@H](c3ccc(C(=O)NCCc4ccccc4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C35H36F5NO3/c1-32-20-28(22-7-9-23(10-8-22)31(43)41-18-16-21-5-3-2-4-6-21)30-26-14-12-25(42)19-24(26)11-13-27(30)29(32)15-17-33(32,44)34(36,37)35(38,39)40/h2-10,19,27-29,44H,11-18,20H2,1H3,(H,41,43)/t27-,28+,29-,32-,33-/m0/s1
InChIKeyBWMVHVWEWVRYBR-IUBAKRFESA-N
MW613.67 g/mol
LogP7.49
Rot. Bonds6

About 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]-N-(2-phenylethyl)benzamide

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]-N-(2-phenylethyl)benzamide (PubChem CID 53345269) has the molecular formula C35H36F5NO3 and a molecular weight of 613.67 g/mol. Its IUPAC name is 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]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name4-[(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]-N-(2-phenylethyl)benzamide
PubChem CID53345269
Molecular FormulaC35H36F5NO3
Molecular Weight613.67 g/mol
Exact Mass613.26
IUPAC Name4-[(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]-N-(2-phenylethyl)benzamide
SMILESC[C@]12C[C@H](c3ccc(C(=O)NCCc4ccccc4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C35H36F5NO3/c1-32-20-28(22-7-9-23(10-8-22)31(43)41-18-16-21-5-3-2-4-6-21)30-26-14-12-25(42)19-24(26)11-13-27(30)29(32)15-17-33(32,44)34(36,37)35(38,39)40/h2-10,19,27-29,44H,11-18,20H2,1H3,(H,41,43)/t27-,28+,29-,32-,33-/m0/s1
InChIKeyBWMVHVWEWVRYBR-IUBAKRFESA-N
XLogP7.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.67
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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]-N-(2-phenylethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-N-(2-phenylethyl)benzamide?
The IUPAC name of 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]-N-(2-phenylethyl)benzamide (CID 53345269) is 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]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 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]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 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]-N-(2-phenylethyl)benzamide is C[C@]12C[C@H](c3ccc(C(=O)NCCc4ccccc4)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 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]-N-(2-phenylethyl)benzamide?
The InChIKey is BWMVHVWEWVRYBR-IUBAKRFESA-N. The full InChI is InChI=1S/C35H36F5NO3/c1-32-20-28(22-7-9-23(10-8-22)31(43)41-18-16-21-5-3-2-4-6-21)30-26-14-12-25(42)19-24(26)11-13-27(30)29(32)15-17-33(32,44)34(36,37)35(38,39)40/h2-10,19,27-29,44H,11-18,20H2,1H3,(H,41,43)/t27-,28+,29-,32-,33-/m0/s1.
What are the key properties of 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]-N-(2-phenylethyl)benzamide?
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]-N-(2-phenylethyl)benzamide has a molecular weight of 613.67 g/mol, XLogP of 7.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 53345269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).