Structure database (LMSD)

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LM IDLMST02030145
Common NameAldosterone hemiacetal
Systematic Name18xi,21-dihydroxy-11β,18-epoxypregn-4-ene-3,20-dione
Synonyms18,11-hemiacetal of 11β,21-dihydroxy-3,20-dioxopregn-4-en-18-al
Exact Mass
360.1937 (neutral)    Calculate m/z:
FormulaC21H28O5
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
PubChem CID5461066
InChIKeyQUQBHBRVKLEOEI-UBWIUKTRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H28O5/c1-20-7-6-12(23)8-11(20)2-3-13-14-4-5-15(16(24)10-22)21(14)9-1
7(18(13)20)26-19(21)25/h8,13-15,17-19,22,25H,2-7,9-10H2,1H3/t13-,14-,15+,17-,18+
,19?,20-,21+/m0/s1
SMILES[C@]12(CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@H]1OC(O)[C@]3([C@@H](C(=O)CO)CC[C@@]23
[H])C1)[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings5Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
346.09Topological Polar
Surface Area
85.90Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP2.86Molar
Refractivity
94.40