(5R,8R,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-dione

C21H32O2 — CID 22296153

IUPAC(5R,8R,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-dione
SMILESCC[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIInChI=1S/C21H32O2/c1-4-13-6-8-17-16-7-5-14-11-15(22)9-10-20(14,2)18(16)12-19(23)21(13,17)3/h13-14,16-18H,4-12H2,1-3H3/t13-,14+,16-,17-,18-,20-,21+/m0/s1
InChIKeyXCILIAWBQWDDAF-DIPPHBOBSA-N
MW316.49 g/mol
LogP4.80
Rot. Bonds1

About (5R,8R,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-dione

(5R,8R,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-dione (PubChem CID 22296153) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (5R,8R,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-dione.

Molecular Properties

Compound Name(5R,8R,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-dione
PubChem CID22296153
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(5R,8R,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-dione
SMILESCC[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIInChI=1S/C21H32O2/c1-4-13-6-8-17-16-7-5-14-11-15(22)9-10-20(14,2)18(16)12-19(23)21(13,17)3/h13-14,16-18H,4-12H2,1-3H3/t13-,14+,16-,17-,18-,20-,21+/m0/s1
InChIKeyXCILIAWBQWDDAF-DIPPHBOBSA-N
XLogP4.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (5R,8R,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-dione with MolForge

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Related Compounds

(10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11522322
ethyl (4R)-4-[(8R,10S,13R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 155328053
10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 443
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683
methyl (4S)-4-[(5S,8S,9R,10S,13S,14R,17S)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124914677
(5S,8R,9S,10S,13S,14S,17S)-17-ethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 170413671
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;hydrate
CID 140970819
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(8R,9R,10S,13R,14S)-17-[(2R)-butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 118905300
(5S,8R,9S,10S,13R,14S,17R)-17-butan-2-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 70537404

Frequently Asked Questions

What is the IUPAC name of (5R,8R,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-dione?
The IUPAC name of (5R,8R,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-dione (CID 22296153) is (5R,8R,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-dione.
What is the SMILES notation for (5R,8R,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-dione?
The canonical SMILES for (5R,8R,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-dione is CC[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.
What is the InChIKey of (5R,8R,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-dione?
The InChIKey is XCILIAWBQWDDAF-DIPPHBOBSA-N. The full InChI is InChI=1S/C21H32O2/c1-4-13-6-8-17-16-7-5-14-11-15(22)9-10-20(14,2)18(16)12-19(23)21(13,17)3/h13-14,16-18H,4-12H2,1-3H3/t13-,14+,16-,17-,18-,20-,21+/m0/s1.
What are the key properties of (5R,8R,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-dione?
(5R,8R,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-dione has a molecular weight of 316.49 g/mol, XLogP of 4.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-dione is sourced from PubChem (CID 22296153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).