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-pyridin-4-ylethyl)benzamide

C34H35F5N2O3 — CID 53344818

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-pyridin-4-ylethyl)benzamide
SMILESC[C@]12C[C@H](c3ccc(C(=O)NCCc4ccncc4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C34H35F5N2O3/c1-31-19-27(21-2-4-22(5-3-21)30(43)41-17-13-20-11-15-40-16-12-20)29-25-9-7-24(42)18-23(25)6-8-26(29)28(31)10-14-32(31,44)33(35,36)34(37,38)39/h2-5,11-12,15-16,18,26-28,44H,6-10,13-14,17,19H2,1H3,(H,41,43)/t26-,27+,28-,31-,32-/m0/s1
InChIKeySHGNDKYXRDGOHY-WFZWGZKUSA-N
MW614.66 g/mol
LogP6.88
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-pyridin-4-ylethyl)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-pyridin-4-ylethyl)benzamide (PubChem CID 53344818) has the molecular formula C34H35F5N2O3 and a molecular weight of 614.66 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-pyridin-4-ylethyl)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-pyridin-4-ylethyl)benzamide
PubChem CID53344818
Molecular FormulaC34H35F5N2O3
Molecular Weight614.66 g/mol
Exact Mass614.26
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-pyridin-4-ylethyl)benzamide
SMILESC[C@]12C[C@H](c3ccc(C(=O)NCCc4ccncc4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C34H35F5N2O3/c1-31-19-27(21-2-4-22(5-3-21)30(43)41-17-13-20-11-15-40-16-12-20)29-25-9-7-24(42)18-23(25)6-8-26(29)28(31)10-14-32(31,44)33(35,36)34(37,38)39/h2-5,11-12,15-16,18,26-28,44H,6-10,13-14,17,19H2,1H3,(H,41,43)/t26-,27+,28-,31-,32-/m0/s1
InChIKeySHGNDKYXRDGOHY-WFZWGZKUSA-N
XLogP6.88
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.66
LogP ≤ 56.88
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-(2-pyridin-4-ylethyl)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-pyridin-4-ylethyl)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-pyridin-4-ylethyl)benzamide (CID 53344818) 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-pyridin-4-ylethyl)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-pyridin-4-ylethyl)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-pyridin-4-ylethyl)benzamide is C[C@]12C[C@H](c3ccc(C(=O)NCCc4ccncc4)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-pyridin-4-ylethyl)benzamide?
The InChIKey is SHGNDKYXRDGOHY-WFZWGZKUSA-N. The full InChI is InChI=1S/C34H35F5N2O3/c1-31-19-27(21-2-4-22(5-3-21)30(43)41-17-13-20-11-15-40-16-12-20)29-25-9-7-24(42)18-23(25)6-8-26(29)28(31)10-14-32(31,44)33(35,36)34(37,38)39/h2-5,11-12,15-16,18,26-28,44H,6-10,13-14,17,19H2,1H3,(H,41,43)/t26-,27+,28-,31-,32-/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-pyridin-4-ylethyl)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-pyridin-4-ylethyl)benzamide has a molecular weight of 614.66 g/mol, XLogP of 6.88, 6 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-(2-pyridin-4-ylethyl)benzamide is sourced from PubChem (CID 53344818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).