(5'S,9'S,10'S,11'S,13'S,14'S)-11'-methoxy-5,5,10',13'-tetramethylspiro[1,3-dioxane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one

C25H40O4 — CID 163434882

IUPAC(5'S,9'S,10'S,11'S,13'S,14'S)-11'-methoxy-5,5,10',13'-tetramethylspiro[1,3-dioxane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one
SMILESCO[C@H]1C[C@@]2(C)[C@@H](CCC23OCC(C)(C)CO3)C2CC[C@H]3CC(=O)CC[C@]3(C)[C@H]21
InChIInChI=1S/C25H40O4/c1-22(2)14-28-25(29-15-22)11-9-19-18-7-6-16-12-17(26)8-10-23(16,3)21(18)20(27-5)13-24(19,25)4/h16,18-21H,6-15H2,1-5H3/t16-,18?,19-,20-,21+,23-,24-/m0/s1
InChIKeyATPWCVKLFMVPDD-OTPIAKOFSA-N
MW404.59 g/mol
LogP4.99
Rot. Bonds1

About (5'S,9'S,10'S,11'S,13'S,14'S)-11'-methoxy-5,5,10',13'-tetramethylspiro[1,3-dioxane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one

(5'S,9'S,10'S,11'S,13'S,14'S)-11'-methoxy-5,5,10',13'-tetramethylspiro[1,3-dioxane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one (PubChem CID 163434882) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is (5'S,9'S,10'S,11'S,13'S,14'S)-11'-methoxy-5,5,10',13'-tetramethylspiro[1,3-dioxane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one.

Molecular Properties

Compound Name(5'S,9'S,10'S,11'S,13'S,14'S)-11'-methoxy-5,5,10',13'-tetramethylspiro[1,3-dioxane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one
PubChem CID163434882
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name(5'S,9'S,10'S,11'S,13'S,14'S)-11'-methoxy-5,5,10',13'-tetramethylspiro[1,3-dioxane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one
SMILESCO[C@H]1C[C@@]2(C)[C@@H](CCC23OCC(C)(C)CO3)C2CC[C@H]3CC(=O)CC[C@]3(C)[C@H]21
InChIInChI=1S/C25H40O4/c1-22(2)14-28-25(29-15-22)11-9-19-18-7-6-16-12-17(26)8-10-23(16,3)21(18)20(27-5)13-24(19,25)4/h16,18-21H,6-15H2,1-5H3/t16-,18?,19-,20-,21+,23-,24-/m0/s1
InChIKeyATPWCVKLFMVPDD-OTPIAKOFSA-N
XLogP4.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5'S,9'S,10'S,11'S,13'S,14'S)-11'-methoxy-5,5,10',13'-tetramethylspiro[1,3-dioxane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one with MolForge

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Related Compounds

(5'R,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one
CID 99566344
(5'R,8'R,9'S,10'S,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one
CID 11868104
(5'R,8'S,9'R,10'S,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one
CID 124911722
(5S,8S,9S,10S,11S,13S,14S)-3,5',5',10,13-pentamethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxane]-11-ol
CID 121369488
(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyloxiran-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 124898959
(5S,8R,9R,10S,13R,14R,17R)-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 125037002
[2-[(5R,8R,9R,10S,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 162975850
(9S,10S,13S,14S)-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 126500825
(5S,8S,9S,10S,11S,13S,14S,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91873476
(5S,8S,9S,10S,11R,13S,14S)-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162941181
[(5S,8R,9R,10S,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11875947
(10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 540888

Frequently Asked Questions

What is the IUPAC name of (5'S,9'S,10'S,11'S,13'S,14'S)-11'-methoxy-5,5,10',13'-tetramethylspiro[1,3-dioxane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one?
The IUPAC name of (5'S,9'S,10'S,11'S,13'S,14'S)-11'-methoxy-5,5,10',13'-tetramethylspiro[1,3-dioxane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one (CID 163434882) is (5'S,9'S,10'S,11'S,13'S,14'S)-11'-methoxy-5,5,10',13'-tetramethylspiro[1,3-dioxane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one.
What is the SMILES notation for (5'S,9'S,10'S,11'S,13'S,14'S)-11'-methoxy-5,5,10',13'-tetramethylspiro[1,3-dioxane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one?
The canonical SMILES for (5'S,9'S,10'S,11'S,13'S,14'S)-11'-methoxy-5,5,10',13'-tetramethylspiro[1,3-dioxane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one is CO[C@H]1C[C@@]2(C)[C@@H](CCC23OCC(C)(C)CO3)C2CC[C@H]3CC(=O)CC[C@]3(C)[C@H]21.
What is the InChIKey of (5'S,9'S,10'S,11'S,13'S,14'S)-11'-methoxy-5,5,10',13'-tetramethylspiro[1,3-dioxane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one?
The InChIKey is ATPWCVKLFMVPDD-OTPIAKOFSA-N. The full InChI is InChI=1S/C25H40O4/c1-22(2)14-28-25(29-15-22)11-9-19-18-7-6-16-12-17(26)8-10-23(16,3)21(18)20(27-5)13-24(19,25)4/h16,18-21H,6-15H2,1-5H3/t16-,18?,19-,20-,21+,23-,24-/m0/s1.
What are the key properties of (5'S,9'S,10'S,11'S,13'S,14'S)-11'-methoxy-5,5,10',13'-tetramethylspiro[1,3-dioxane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one?
(5'S,9'S,10'S,11'S,13'S,14'S)-11'-methoxy-5,5,10',13'-tetramethylspiro[1,3-dioxane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one has a molecular weight of 404.59 g/mol, XLogP of 4.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5'S,9'S,10'S,11'S,13'S,14'S)-11'-methoxy-5,5,10',13'-tetramethylspiro[1,3-dioxane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one is sourced from PubChem (CID 163434882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).