(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

C25H34O6 — CID 19576493

IUPAC(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
SMILESCCOC1(C)OCC(=O)[C@]2(CCC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC32C)O1
InChIInChI=1S/C25H34O6/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/h8,10,12,17-19,21,27H,5-7,9,11,13-14H2,1-4H3/t17?,18?,19?,21?,22?,23?,24?,25-/m0/s1
InChIKeyNJHZLTMLCXGLPG-BZMRRLSBSA-N
MW430.54 g/mol
LogP3.33
Rot. Bonds2

About (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

(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 (PubChem CID 19576493) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID19576493
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name(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
SMILESCCOC1(C)OCC(=O)[C@]2(CCC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC32C)O1
InChIInChI=1S/C25H34O6/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/h8,10,12,17-19,21,27H,5-7,9,11,13-14H2,1-4H3/t17?,18?,19?,21?,22?,23?,24?,25-/m0/s1
InChIKeyNJHZLTMLCXGLPG-BZMRRLSBSA-N
XLogP3.33
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
17-ethyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 23331590
(10R,13S,17R)-17-ethyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 160840678
(4R,8'S,9'S,10'R,11'S,13'S,14'S)-6,11'-dihydroxy-10',13'-dimethylspiro[1,3-dioxane-4,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione
CID 143291190
ethyl (8S,9S,10R,11S,13S,14S,17R)-3',11-dihydroxy-10,13-dimethyl-3,4'-dioxospiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,5'-furan]-2'-carboxylate
CID 100940188
(8S,9R,10R,11S,13S,14R,17S)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 125462937
(17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 121323590
(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 69053799
(8R,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 163079366
11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 3802011

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC1(C)OCC(=O)[C@]2(CCC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC32C)O1.
What is the InChIKey of (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?
The InChIKey is NJHZLTMLCXGLPG-BZMRRLSBSA-N. The full InChI is InChI=1S/C25H34O6/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/h8,10,12,17-19,21,27H,5-7,9,11,13-14H2,1-4H3/t17?,18?,19?,21?,22?,23?,24?,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 430.54 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 19576493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).