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

C29H34F5NO2 — CID 53345273

IUPAC(11R,13S,17S)-11-[4-[(dimethylamino)methyl]phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCN(C)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/C29H34F5NO2/c1-26-15-23(18-6-4-17(5-7-18)16-35(2)3)25-21-11-9-20(36)14-19(21)8-10-22(25)24(26)12-13-27(26,37)28(30,31)29(32,33)34/h4-7,14,22-24,37H,8-13,15-16H2,1-3H3/t22?,23-,24?,26+,27+/m1/s1
InChIKeyPPMHNJJSNKJMFL-OMFZNKORSA-N
MW523.59 g/mol
LogP6.58
Rot. Bonds4

About (11R,13S,17S)-11-[4-[(dimethylamino)methyl]phenyl]-17-hydroxy-13-methyl-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)-11-[4-[(dimethylamino)methyl]phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 53345273) has the molecular formula C29H34F5NO2 and a molecular weight of 523.59 g/mol. Its IUPAC name is (11R,13S,17S)-11-[4-[(dimethylamino)methyl]phenyl]-17-hydroxy-13-methyl-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)-11-[4-[(dimethylamino)methyl]phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID53345273
Molecular FormulaC29H34F5NO2
Molecular Weight523.59 g/mol
Exact Mass523.25
IUPAC Name(11R,13S,17S)-11-[4-[(dimethylamino)methyl]phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCN(C)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/C29H34F5NO2/c1-26-15-23(18-6-4-17(5-7-18)16-35(2)3)25-21-11-9-20(36)14-19(21)8-10-22(25)24(26)12-13-27(26,37)28(30,31)29(32,33)34/h4-7,14,22-24,37H,8-13,15-16H2,1-3H3/t22?,23-,24?,26+,27+/m1/s1
InChIKeyPPMHNJJSNKJMFL-OMFZNKORSA-N
XLogP6.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (11R,13S,17S)-11-[4-[(dimethylamino)methyl]phenyl]-17-hydroxy-13-methyl-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)-11-[4-[(dimethylamino)methyl]phenyl]-17-hydroxy-13-methyl-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)-11-[4-[(dimethylamino)methyl]phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 53345273) is (11R,13S,17S)-11-[4-[(dimethylamino)methyl]phenyl]-17-hydroxy-13-methyl-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)-11-[4-[(dimethylamino)methyl]phenyl]-17-hydroxy-13-methyl-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)-11-[4-[(dimethylamino)methyl]phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CN(C)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)-11-[4-[(dimethylamino)methyl]phenyl]-17-hydroxy-13-methyl-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 PPMHNJJSNKJMFL-OMFZNKORSA-N. The full InChI is InChI=1S/C29H34F5NO2/c1-26-15-23(18-6-4-17(5-7-18)16-35(2)3)25-21-11-9-20(36)14-19(21)8-10-22(25)24(26)12-13-27(26,37)28(30,31)29(32,33)34/h4-7,14,22-24,37H,8-13,15-16H2,1-3H3/t22?,23-,24?,26+,27+/m1/s1.
What are the key properties of (11R,13S,17S)-11-[4-[(dimethylamino)methyl]phenyl]-17-hydroxy-13-methyl-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)-11-[4-[(dimethylamino)methyl]phenyl]-17-hydroxy-13-methyl-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 523.59 g/mol, XLogP of 6.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,13S,17S)-11-[4-[(dimethylamino)methyl]phenyl]-17-hydroxy-13-methyl-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 53345273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).