(8R,9S,10R,13S,14S)-2,2,4,6,6-pentadeuterio-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C19H26O2 — CID 59476905

IUPAC(8R,9S,10R,13S,14S)-2,2,4,6,6-pentadeuterio-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILES[2H]C1=C2C([2H])([2H])C[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CC([2H])([2H])C1=O
InChIInChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1/i3D2,7D2,11D
InChIKeyAEMFNILZOJDQLW-SWPHBNNFSA-N
MW291.45 g/mol
LogP4.09
Rot. Bonds

About (8R,9S,10R,13S,14S)-2,2,4,6,6-pentadeuterio-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10R,13S,14S)-2,2,4,6,6-pentadeuterio-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 59476905) has the molecular formula C19H26O2 and a molecular weight of 291.45 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-2,2,4,6,6-pentadeuterio-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-2,2,4,6,6-pentadeuterio-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID59476905
Molecular FormulaC19H26O2
Molecular Weight291.45 g/mol
Exact Mass291.22
IUPAC Name(8R,9S,10R,13S,14S)-2,2,4,6,6-pentadeuterio-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILES[2H]C1=C2C([2H])([2H])C[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CC([2H])([2H])C1=O
InChIInChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1/i3D2,7D2,11D
InChIKeyAEMFNILZOJDQLW-SWPHBNNFSA-N
XLogP4.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.45
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8R,9S,10R,13S,14S)-2,2,4,6,6-pentadeuterio-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

(8R,9S,10R,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 71750587
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
[1,1-dideuterio-2-[(8S,9S,10R,13S,14S,17S)-2,2,4,6,6,17-hexadeuterio-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate
CID 71315434
(3R,8R,10R,13S,14S)-3-amino-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 148678757
(3S,8R,9R,10R,13R,14S)-3-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 7107315
(8R,9S,10S,13S,14S)-10-[(S)-deuterio(hydroxy)methyl]-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 25240601
(6R,8R,9S,10R,13S,14S)-2,2,4,6,16,16-hexadeuterio-6-hydroxy-10,13-dimethyl-1,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 71748895
(10R,13S)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-imidazolidine]-17-one
CID 163447840
CID 58356492
CID 58356492
2,2-bis(hydroxymethyl)propane-1,3-diol;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 174798854
(10S,13S)-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 22849794

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-2,2,4,6,6-pentadeuterio-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,13S,14S)-2,2,4,6,6-pentadeuterio-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 59476905) is (8R,9S,10R,13S,14S)-2,2,4,6,6-pentadeuterio-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,13S,14S)-2,2,4,6,6-pentadeuterio-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,13S,14S)-2,2,4,6,6-pentadeuterio-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is [2H]C1=C2C([2H])([2H])C[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CC([2H])([2H])C1=O.
What is the InChIKey of (8R,9S,10R,13S,14S)-2,2,4,6,6-pentadeuterio-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is AEMFNILZOJDQLW-SWPHBNNFSA-N. The full InChI is InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1/i3D2,7D2,11D.
What are the key properties of (8R,9S,10R,13S,14S)-2,2,4,6,6-pentadeuterio-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S)-2,2,4,6,6-pentadeuterio-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 291.45 g/mol, XLogP of 4.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-2,2,4,6,6-pentadeuterio-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 59476905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).