(11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C35H39F5N2O2 — CID 53344825

IUPAC(11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCN(CCc1ccccn1)Cc1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C35H39F5N2O2/c1-32-20-29(23-8-6-22(7-9-23)21-42(2)18-15-25-5-3-4-17-41-25)31-27-13-11-26(43)19-24(27)10-12-28(31)30(32)14-16-33(32,44)34(36,37)35(38,39)40/h3-9,17,19,28-30,44H,10-16,18,20-21H2,1-2H3/t28?,29-,30?,32+,33+/m1/s1
InChIKeyVLHUVTHJKVKVFJ-UQJPFXGCSA-N
MW614.70 g/mol
LogP7.58
Rot. Bonds7

About (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 53344825) has the molecular formula C35H39F5N2O2 and a molecular weight of 614.70 g/mol. Its IUPAC name is (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID53344825
Molecular FormulaC35H39F5N2O2
Molecular Weight614.70 g/mol
Exact Mass614.29
IUPAC Name(11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCN(CCc1ccccn1)Cc1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C35H39F5N2O2/c1-32-20-29(23-8-6-22(7-9-23)21-42(2)18-15-25-5-3-4-17-41-25)31-27-13-11-26(43)19-24(27)10-12-28(31)30(32)14-16-33(32,44)34(36,37)35(38,39)40/h3-9,17,19,28-30,44H,10-16,18,20-21H2,1-2H3/t28?,29-,30?,32+,33+/m1/s1
InChIKeyVLHUVTHJKVKVFJ-UQJPFXGCSA-N
XLogP7.58
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.70
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 53344825) is (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CN(CCc1ccccn1)Cc1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1.
What is the InChIKey of (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is VLHUVTHJKVKVFJ-UQJPFXGCSA-N. The full InChI is InChI=1S/C35H39F5N2O2/c1-32-20-29(23-8-6-22(7-9-23)21-42(2)18-15-25-5-3-4-17-41-25)31-27-13-11-26(43)19-24(27)10-12-28(31)30(32)14-16-33(32,44)34(36,37)35(38,39)40/h3-9,17,19,28-30,44H,10-16,18,20-21H2,1-2H3/t28?,29-,30?,32+,33+/m1/s1.
What are the key properties of (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 614.70 g/mol, XLogP of 7.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 53344825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).