(2R,4R,8'S,9'R,10'R,13'S,14'R)-2-ethoxy-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5,11'-trione

C25H32O6 — CID 124901614

IUPAC(2R,4R,8'S,9'R,10'R,13'S,14'R)-2-ethoxy-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5,11'-trione
SMILESCCO[C@]1(C)OCC(=O)[C@]2(CC[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4C(=O)C[C@@]32C)O1
InChIInChI=1S/C25H32O6/c1-5-29-24(4)30-14-20(28)25(31-24)11-9-18-17-7-6-15-12-16(26)8-10-22(15,2)21(17)19(27)13-23(18,25)3/h8,10,12,17-18,21H,5-7,9,11,13-14H2,1-4H3/t17-,18+,21-,22-,23-,24+,25-/m0/s1
InChIKeyKPMVTEIRVTYPFF-NCUJVRQOSA-N
MW428.53 g/mol
LogP3.54
Rot. Bonds2

About (2R,4R,8'S,9'R,10'R,13'S,14'R)-2-ethoxy-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5,11'-trione

(2R,4R,8'S,9'R,10'R,13'S,14'R)-2-ethoxy-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5,11'-trione (PubChem CID 124901614) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is (2R,4R,8'S,9'R,10'R,13'S,14'R)-2-ethoxy-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5,11'-trione.

Molecular Properties

Compound Name(2R,4R,8'S,9'R,10'R,13'S,14'R)-2-ethoxy-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5,11'-trione
PubChem CID124901614
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Name(2R,4R,8'S,9'R,10'R,13'S,14'R)-2-ethoxy-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5,11'-trione
SMILESCCO[C@]1(C)OCC(=O)[C@]2(CC[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4C(=O)C[C@@]32C)O1
InChIInChI=1S/C25H32O6/c1-5-29-24(4)30-14-20(28)25(31-24)11-9-18-17-7-6-15-12-16(26)8-10-22(15,2)21(17)19(27)13-23(18,25)3/h8,10,12,17-18,21H,5-7,9,11,13-14H2,1-4H3/t17-,18+,21-,22-,23-,24+,25-/m0/s1
InChIKeyKPMVTEIRVTYPFF-NCUJVRQOSA-N
XLogP3.54
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,4R,8'S,9'R,10'R,13'S,14'R)-2-ethoxy-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5,11'-trione with MolForge

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Related Compounds

(4R)-2-ethoxy-11'-hydroxy-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione
CID 19576493
(8'S,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',11'-dione
CID 14601725
(8'S,10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',11'-dione
CID 70952181
(2R,4S,8'S,9'S,10'R,11'S,13'S,14'S)-2-ethoxy-11'-hydroxy-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-3',5-dione
CID 169433530
17-(ethoxyphosphanylmethoxy)-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 142963621
(4R,8'S,9'S,10'R,11'S,13'S,14'S)-11'-hydroxy-2-methoxy-10',13'-dimethyl-2-propylspiro[1,3-dioxane-4,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione
CID 22805282
sodium;hydride;(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 174522792
17-(2,2-dihydroxyacetyl)-17-hydroxy-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 86210504
3-hydroxy-4-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoate
CID 91873490
[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3,11-dioxo-17-(2-propoxycarbonyloxyacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propyl carbonate
CID 22814070
disodium;butanedioate;(8R,9R,10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione;(10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 67336107
(8S,9S,10R,13S,14S,17R)-16,16-dideuterio-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione
CID 121225242

Frequently Asked Questions

What is the IUPAC name of (2R,4R,8'S,9'R,10'R,13'S,14'R)-2-ethoxy-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5,11'-trione?
The IUPAC name of (2R,4R,8'S,9'R,10'R,13'S,14'R)-2-ethoxy-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5,11'-trione (CID 124901614) is (2R,4R,8'S,9'R,10'R,13'S,14'R)-2-ethoxy-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5,11'-trione.
What is the SMILES notation for (2R,4R,8'S,9'R,10'R,13'S,14'R)-2-ethoxy-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5,11'-trione?
The canonical SMILES for (2R,4R,8'S,9'R,10'R,13'S,14'R)-2-ethoxy-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5,11'-trione is CCO[C@]1(C)OCC(=O)[C@]2(CC[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4C(=O)C[C@@]32C)O1.
What is the InChIKey of (2R,4R,8'S,9'R,10'R,13'S,14'R)-2-ethoxy-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5,11'-trione?
The InChIKey is KPMVTEIRVTYPFF-NCUJVRQOSA-N. The full InChI is InChI=1S/C25H32O6/c1-5-29-24(4)30-14-20(28)25(31-24)11-9-18-17-7-6-15-12-16(26)8-10-22(15,2)21(17)19(27)13-23(18,25)3/h8,10,12,17-18,21H,5-7,9,11,13-14H2,1-4H3/t17-,18+,21-,22-,23-,24+,25-/m0/s1.
What are the key properties of (2R,4R,8'S,9'R,10'R,13'S,14'R)-2-ethoxy-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5,11'-trione?
(2R,4R,8'S,9'R,10'R,13'S,14'R)-2-ethoxy-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5,11'-trione has a molecular weight of 428.53 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,8'S,9'R,10'R,13'S,14'R)-2-ethoxy-2,10',13'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5,11'-trione is sourced from PubChem (CID 124901614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).