(8R,9S,10R,13S,14S)-16-imidazol-1-yl-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione

C22H26N2O2 — CID 127050950

IUPAC(8R,9S,10R,13S,14S)-16-imidazol-1-yl-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C(n3ccnc3)C[C@@H]12
InChIInChI=1S/C22H26N2O2/c1-21-7-5-15(25)11-14(21)3-4-16-17(21)6-8-22(2)18(16)12-19(20(22)26)24-10-9-23-13-24/h5,7,9-11,13,16-19H,3-4,6,8,12H2,1-2H3/t16-,17+,18+,19?,21+,22+/m1/s1
InChIKeyTYOXIARGQUYXDO-YPMSEQNPSA-N
MW350.46 g/mol
LogP3.91
Rot. Bonds1

About (8R,9S,10R,13S,14S)-16-imidazol-1-yl-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10R,13S,14S)-16-imidazol-1-yl-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 127050950) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-16-imidazol-1-yl-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-16-imidazol-1-yl-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID127050950
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name(8R,9S,10R,13S,14S)-16-imidazol-1-yl-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C(n3ccnc3)C[C@@H]12
InChIInChI=1S/C22H26N2O2/c1-21-7-5-15(25)11-14(21)3-4-16-17(21)6-8-22(2)18(16)12-19(20(22)26)24-10-9-23-13-24/h5,7,9-11,13,16-19H,3-4,6,8,12H2,1-2H3/t16-,17+,18+,19?,21+,22+/m1/s1
InChIKeyTYOXIARGQUYXDO-YPMSEQNPSA-N
XLogP3.91
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8R,9S,10R,13S,14S)-16-imidazol-1-yl-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-16-imidazol-1-yl-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,13S,14S)-16-imidazol-1-yl-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione (CID 127050950) is (8R,9S,10R,13S,14S)-16-imidazol-1-yl-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,13S,14S)-16-imidazol-1-yl-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,13S,14S)-16-imidazol-1-yl-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C(n3ccnc3)C[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-16-imidazol-1-yl-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is TYOXIARGQUYXDO-YPMSEQNPSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-21-7-5-15(25)11-14(21)3-4-16-17(21)6-8-22(2)18(16)12-19(20(22)26)24-10-9-23-13-24/h5,7,9-11,13,16-19H,3-4,6,8,12H2,1-2H3/t16-,17+,18+,19?,21+,22+/m1/s1.
What are the key properties of (8R,9S,10R,13S,14S)-16-imidazol-1-yl-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S)-16-imidazol-1-yl-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 350.46 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-16-imidazol-1-yl-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 127050950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).