(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

C22H28O6 — CID 143291190

IUPAC(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
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@@]21OCOC(O)C1=O
InChIInChI=1S/C22H28O6/c1-20-7-5-13(23)9-12(20)3-4-14-15-6-8-22(18(25)19(26)27-11-28-22)21(15,2)10-16(24)17(14)20/h5,7,9,14-17,19,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17+,19?,20-,21-,22-/m0/s1
InChIKeyLKAZUAKBCHICIJ-RENPUZSXSA-N
MW388.46 g/mol
LogP1.90
Rot. Bonds

About (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

(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 (PubChem CID 143291190) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143291190
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name(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
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@@]21OCOC(O)C1=O
InChIInChI=1S/C22H28O6/c1-20-7-5-13(23)9-12(20)3-4-14-15-6-8-22(18(25)19(26)27-11-28-22)21(15,2)10-16(24)17(14)20/h5,7,9,14-17,19,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17+,19?,20-,21-,22-/m0/s1
InChIKeyLKAZUAKBCHICIJ-RENPUZSXSA-N
XLogP1.90
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
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
(8S,9S,10R,11S,13S,14S,17S)-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 67710667
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
methyl (17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 59787937
(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
methyl (8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-methoxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 14014520
2-[(8S,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]phenanthren-17-yl]-2-oxoacetic acid
CID 22874602
(8S,9S,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57358722
acetic acid;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 66579016

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@@]21OCOC(O)C1=O.
What is the InChIKey of (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?
The InChIKey is LKAZUAKBCHICIJ-RENPUZSXSA-N. The full InChI is InChI=1S/C22H28O6/c1-20-7-5-13(23)9-12(20)3-4-14-15-6-8-22(18(25)19(26)27-11-28-22)21(15,2)10-16(24)17(14)20/h5,7,9,14-17,19,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17+,19?,20-,21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 388.46 g/mol, XLogP of 1.90, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143291190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).