Structure database (LMSD)

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LM IDLMST03010068
Common NameSuprasterol II
Systematic Name(5E,22E)-(3S,7R,13R,14S,17S,20S)-7,19-cyclo-8,19-cyclo-9,10-seco-5(10),22-
ergostadien-3-ol
Synonyms-
Exact Mass
396.3392 (neutral)    Calculate m/z:
FormulaC28H44O
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D2 and derivatives [ST0301]
PubChem CID24779617
InChIKeyOWTSKQLPTBUHOZ-JCSSQODFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H44O/c1-17(2)18(3)7-8-19(4)23-11-12-25-27(23,5)13-6-14-28(25)24-16-20-15-21(29)9-10-22(20)26(24)28/h7-8,17-19,21,23-26,29H,6,9-16H2,1-5H3/b8-7+/t18-,19-,21-,23-,24+,25-,26?,27-,28?/m0/s1
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SMILES
C1C[C@@]2(C)[C@]([H])([C@]([H])(/C=C/[C@@H](C(C)C)C)C)CC[C@]2([H])C2(C3[C@@]2([H])CC2=C3CC[C@H](O)C2)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings5Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
434.67Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP7.45Molar
Refractivity
121.90