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-(pyridin-2-ylmethyl)benzamide

C33H33F5N2O3 — CID 53345384

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-(pyridin-2-ylmethyl)benzamide
SMILESC[C@]12C[C@H](c3ccc(C(=O)NCc4ccccn4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C33H33F5N2O3/c1-30-17-26(19-5-7-20(8-6-19)29(42)40-18-22-4-2-3-15-39-22)28-24-12-10-23(41)16-21(24)9-11-25(28)27(30)13-14-31(30,43)32(34,35)33(36,37)38/h2-8,15-16,25-27,43H,9-14,17-18H2,1H3,(H,40,42)/t25-,26+,27-,30-,31-/m0/s1
InChIKeyQMYXXHHYOKTPGS-MJBQOYBXSA-N
MW600.63 g/mol
LogP6.84
Rot. Bonds5

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-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)benzamide (PubChem CID 53345384) has the molecular formula C33H33F5N2O3 and a molecular weight of 600.63 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-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)benzamide
PubChem CID53345384
Molecular FormulaC33H33F5N2O3
Molecular Weight600.63 g/mol
Exact Mass600.24
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-(pyridin-2-ylmethyl)benzamide
SMILESC[C@]12C[C@H](c3ccc(C(=O)NCc4ccccn4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C33H33F5N2O3/c1-30-17-26(19-5-7-20(8-6-19)29(42)40-18-22-4-2-3-15-39-22)28-24-12-10-23(41)16-21(24)9-11-25(28)27(30)13-14-31(30,43)32(34,35)33(36,37)38/h2-8,15-16,25-27,43H,9-14,17-18H2,1H3,(H,40,42)/t25-,26+,27-,30-,31-/m0/s1
InChIKeyQMYXXHHYOKTPGS-MJBQOYBXSA-N
XLogP6.84
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.63
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)benzamide (CID 53345384) 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-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)benzamide is C[C@]12C[C@H](c3ccc(C(=O)NCc4ccccn4)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-(pyridin-2-ylmethyl)benzamide?
The InChIKey is QMYXXHHYOKTPGS-MJBQOYBXSA-N. The full InChI is InChI=1S/C33H33F5N2O3/c1-30-17-26(19-5-7-20(8-6-19)29(42)40-18-22-4-2-3-15-39-22)28-24-12-10-23(41)16-21(24)9-11-25(28)27(30)13-14-31(30,43)32(34,35)33(36,37)38/h2-8,15-16,25-27,43H,9-14,17-18H2,1H3,(H,40,42)/t25-,26+,27-,30-,31-/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-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)benzamide has a molecular weight of 600.63 g/mol, XLogP of 6.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 53345384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).