Structure database (LMSD)

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LM IDLMST02030154
Common Namecanrenoic acid (W)
Systematic Name17β-hydroxy-3-oxo-21a-homopregna-4,6-dien-21a-oic acid
Synonyms3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,
14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
Exact Mass
358.2144 (neutral)    Calculate m/z:
FormulaC22H30O4
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
PubChem CID656615
CHEBI ID50156
InChIKeyPBKZPPIHUVSDNM-WNHSNXHDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(
21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/t16-,17+,18+,20+,21
+,22-/m1/s1
SMILESC1(C=C2[C@@](C)([C@]3([H])[C@]([H])([C@@]4([H])[C@@](C)([C@@](CCC(O)=O)(O)CC4)CC
3)C=C2)CC1)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings4Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
364.32Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP4.18Molar
Refractivity
98.95