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

C20H28O2 — CID 25154197

IUPAC(3R,8R,10R,13S,14S)-3,10,13-trimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
SMILESC[C@@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3C2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C20H28O2/c1-12-6-8-19(2)13(10-12)11-16(21)18-14-4-5-17(22)20(14,3)9-7-15(18)19/h11-12,14-15,18H,4-10H2,1-3H3/t12-,14+,15?,18+,19+,20+/m1/s1
InChIKeyFZXHKCHLOZYYDV-CXFBEFQOSA-N
MW300.44 g/mol
LogP4.33
Rot. Bonds

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

(3R,8R,10R,13S,14S)-3,10,13-trimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione (PubChem CID 25154197) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (3R,8R,10R,13S,14S)-3,10,13-trimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione.

Molecular Properties

Compound Name(3R,8R,10R,13S,14S)-3,10,13-trimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
PubChem CID25154197
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(3R,8R,10R,13S,14S)-3,10,13-trimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
SMILESC[C@@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3C2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C20H28O2/c1-12-6-8-19(2)13(10-12)11-16(21)18-14-4-5-17(22)20(14,3)9-7-15(18)19/h11-12,14-15,18H,4-10H2,1-3H3/t12-,14+,15?,18+,19+,20+/m1/s1
InChIKeyFZXHKCHLOZYYDV-CXFBEFQOSA-N
XLogP4.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

(3S,10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 11472559
[(3S,8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11888126
methyl (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 10286773
(8'R,9'S,10'R,13'S,14'S)-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one
CID 122680946
(3S,10R,13S)-10,13-dimethyl-3-(methylperoxymethoxy)-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 88956173
ethyl (8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 67170522
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,8,9,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-7,17-dione
CID 11594592
2-methylpropyl (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 11811125
(3S,10R,13S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 10209115
[(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 158656150
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] octyl carbonate
CID 101106147
[(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-cyclopentylbutanoate
CID 10114181

Frequently Asked Questions

What is the IUPAC name of (3R,8R,10R,13S,14S)-3,10,13-trimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione?
The IUPAC name of (3R,8R,10R,13S,14S)-3,10,13-trimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione (CID 25154197) is (3R,8R,10R,13S,14S)-3,10,13-trimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione.
What is the SMILES notation for (3R,8R,10R,13S,14S)-3,10,13-trimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione?
The canonical SMILES for (3R,8R,10R,13S,14S)-3,10,13-trimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione is C[C@@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3C2CC[C@]2(C)C(=O)CC[C@@H]32)C1.
What is the InChIKey of (3R,8R,10R,13S,14S)-3,10,13-trimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione?
The InChIKey is FZXHKCHLOZYYDV-CXFBEFQOSA-N. The full InChI is InChI=1S/C20H28O2/c1-12-6-8-19(2)13(10-12)11-16(21)18-14-4-5-17(22)20(14,3)9-7-15(18)19/h11-12,14-15,18H,4-10H2,1-3H3/t12-,14+,15?,18+,19+,20+/m1/s1.
What are the key properties of (3R,8R,10R,13S,14S)-3,10,13-trimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione?
(3R,8R,10R,13S,14S)-3,10,13-trimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione has a molecular weight of 300.44 g/mol, XLogP of 4.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R,10R,13S,14S)-3,10,13-trimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione is sourced from PubChem (CID 25154197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).