(4R,6'S,11'S)-11'-hydroxy-2-methoxy-6',10',13'-trimethyl-2-propylspiro[1,3-dioxane-4,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione

C27H38O6 — CID 134920208

IUPAC(4R,6'S,11'S)-11'-hydroxy-2-methoxy-6',10',13'-trimethyl-2-propylspiro[1,3-dioxane-4,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione
SMILESCCCC1(OC)OCC(=O)[C@]2(CCC3C4C[C@H](C)C5=CC(=O)C=CC5(C)C4C(O)CC32C)O1
InChIInChI=1S/C27H38O6/c1-6-9-27(31-5)32-15-22(30)26(33-27)11-8-19-18-12-16(2)20-13-17(28)7-10-24(20,3)23(18)21(29)14-25(19,26)4/h7,10,13,16,18-19,21,23,29H,6,8-9,11-12,14-15H2,1-5H3/t16-,18?,19?,21?,23?,24?,25?,26-,27?/m0/s1
InChIKeyADEZPVNLINUFMX-RJPVFVJFSA-N
MW458.60 g/mol
LogP3.97
Rot. Bonds3

About (4R,6'S,11'S)-11'-hydroxy-2-methoxy-6',10',13'-trimethyl-2-propylspiro[1,3-dioxane-4,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione

(4R,6'S,11'S)-11'-hydroxy-2-methoxy-6',10',13'-trimethyl-2-propylspiro[1,3-dioxane-4,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione (PubChem CID 134920208) has the molecular formula C27H38O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is (4R,6'S,11'S)-11'-hydroxy-2-methoxy-6',10',13'-trimethyl-2-propylspiro[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,6'S,11'S)-11'-hydroxy-2-methoxy-6',10',13'-trimethyl-2-propylspiro[1,3-dioxane-4,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione
PubChem CID134920208
Molecular FormulaC27H38O6
Molecular Weight458.60 g/mol
Exact Mass458.27
IUPAC Name(4R,6'S,11'S)-11'-hydroxy-2-methoxy-6',10',13'-trimethyl-2-propylspiro[1,3-dioxane-4,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione
SMILESCCCC1(OC)OCC(=O)[C@]2(CCC3C4C[C@H](C)C5=CC(=O)C=CC5(C)C4C(O)CC32C)O1
InChIInChI=1S/C27H38O6/c1-6-9-27(31-5)32-15-22(30)26(33-27)11-8-19-18-12-16(2)20-13-17(28)7-10-24(20,3)23(18)21(29)14-25(19,26)4/h7,10,13,16,18-19,21,23,29H,6,8-9,11-12,14-15H2,1-5H3/t16-,18?,19?,21?,23?,24?,25?,26-,27?/m0/s1
InChIKeyADEZPVNLINUFMX-RJPVFVJFSA-N
XLogP3.97
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R,6'S,11'S)-11'-hydroxy-2-methoxy-6',10',13'-trimethyl-2-propylspiro[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

(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
(6S,9S,11S,14S,17R)-11,17-dihydroxy-17-(2-methoxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 144639259
(6S,8S,9R,10R,11S,13S,14R,17R)-17-acetyl-11,17-dihydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 124514824
(6S,8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-methoxy-6,10,13-trimethyl-17-penta-3,4-dienoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 59810730
(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-propan-2-yloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70948137
(6S,8S,9S,10R,11R,13R,14R,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 24867268
[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-methoxyacetate
CID 13135583
(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;propyl acetate
CID 175474894
1,1-diethoxyethane;[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70153346
(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
(4R,6'S,8'S,9'R,10'S,11'S,13'S,14'S)-2-ethyl-6',9'-difluoro-11'-hydroxy-2-methoxy-10',13'-dimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione
CID 13325663
sodium;(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;acetate
CID 174833572

Frequently Asked Questions

What is the IUPAC name of (4R,6'S,11'S)-11'-hydroxy-2-methoxy-6',10',13'-trimethyl-2-propylspiro[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,6'S,11'S)-11'-hydroxy-2-methoxy-6',10',13'-trimethyl-2-propylspiro[1,3-dioxane-4,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione (CID 134920208) is (4R,6'S,11'S)-11'-hydroxy-2-methoxy-6',10',13'-trimethyl-2-propylspiro[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,6'S,11'S)-11'-hydroxy-2-methoxy-6',10',13'-trimethyl-2-propylspiro[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,6'S,11'S)-11'-hydroxy-2-methoxy-6',10',13'-trimethyl-2-propylspiro[1,3-dioxane-4,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione is CCCC1(OC)OCC(=O)[C@]2(CCC3C4C[C@H](C)C5=CC(=O)C=CC5(C)C4C(O)CC32C)O1.
What is the InChIKey of (4R,6'S,11'S)-11'-hydroxy-2-methoxy-6',10',13'-trimethyl-2-propylspiro[1,3-dioxane-4,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione?
The InChIKey is ADEZPVNLINUFMX-RJPVFVJFSA-N. The full InChI is InChI=1S/C27H38O6/c1-6-9-27(31-5)32-15-22(30)26(33-27)11-8-19-18-12-16(2)20-13-17(28)7-10-24(20,3)23(18)21(29)14-25(19,26)4/h7,10,13,16,18-19,21,23,29H,6,8-9,11-12,14-15H2,1-5H3/t16-,18?,19?,21?,23?,24?,25?,26-,27?/m0/s1.
What are the key properties of (4R,6'S,11'S)-11'-hydroxy-2-methoxy-6',10',13'-trimethyl-2-propylspiro[1,3-dioxane-4,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3',5-dione?
(4R,6'S,11'S)-11'-hydroxy-2-methoxy-6',10',13'-trimethyl-2-propylspiro[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 458.60 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6'S,11'S)-11'-hydroxy-2-methoxy-6',10',13'-trimethyl-2-propylspiro[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 134920208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).