Structure Database (LMSD)

Common Name
Suprasterol 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
LM ID
LMST03010068
Formula
C28H44O
Exact Mass
Calculate m/z
396.339215
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D2 and derivatives [ST0301]

String Representations

InChiKey (Click to copy)
OWTSKQLPTBUHOZ-JCSSQODFSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
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

Other Databases

PubChem CID
24779617

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 5
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 434.67
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.45
Molar Refractivity 121.90

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Created at
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Updated at
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