(8R,13S,14R)-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

C18H22O2 — CID 125035708

IUPAC(8R,13S,14R)-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CC=C3C4=C(CC[C@@H]3[C@H]1CCC2=O)CC(=O)CC4
InChIInChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8,15-16H,2-7,9-10H2,1H3/t15-,16+,18-/m0/s1
InChIKeyREHQUZZHQLORLC-JZXOWHBKSA-N
MW270.37 g/mol
LogP3.76
Rot. Bonds

About (8R,13S,14R)-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

(8R,13S,14R)-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 125035708) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is (8R,13S,14R)-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,13S,14R)-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID125035708
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name(8R,13S,14R)-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CC=C3C4=C(CC[C@@H]3[C@H]1CCC2=O)CC(=O)CC4
InChIInChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8,15-16H,2-7,9-10H2,1H3/t15-,16+,18-/m0/s1
InChIKeyREHQUZZHQLORLC-JZXOWHBKSA-N
XLogP3.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8R,13S,14R)-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

(8S,13S,14R)-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 6546062
2-[(8S,13S,14R,17S)-17-hydroxy-13-methyl-3-oxo-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
CID 129373539
(8S,13S,14S)-11-[4-[2-(diethylamino)ethoxy]phenyl]-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 66931593
(8S,13S,14S)-3-cyclopentyloxy-13-methyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 102345304
(8S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 66657091
(5S,8S,10S,13S,14S)-10,13-dimethyl-3,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-2,17-dione
CID 134933776
(5S,8S,10S,13R,14R)-5-amino-10,13-dimethyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 11943868
(8S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 15307277
(7R,13S)-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70793162
(10S,13S)-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 45280563
(8S,10S,13S,14S)-1,10,13-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 70494773
(8'S,13'S,14'S)-16'-(dimethylaminomethylidene)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 70400581

Frequently Asked Questions

What is the IUPAC name of (8R,13S,14R)-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,13S,14R)-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (CID 125035708) is (8R,13S,14R)-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,13S,14R)-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,13S,14R)-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is C[C@]12CC=C3C4=C(CC[C@@H]3[C@H]1CCC2=O)CC(=O)CC4.
What is the InChIKey of (8R,13S,14R)-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is REHQUZZHQLORLC-JZXOWHBKSA-N. The full InChI is InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8,15-16H,2-7,9-10H2,1H3/t15-,16+,18-/m0/s1.
What are the key properties of (8R,13S,14R)-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
(8R,13S,14R)-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 270.37 g/mol, XLogP of 3.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,13S,14R)-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 125035708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).