Structure Database (LMSD)

Common Name
28-methylxestosterol
Systematic Name
24E-ethylidene-26,27-dimethylcholest-5-en-3β-ol
Synonyms
LM ID
LMST01040159
Formula
C31H52O
Exact Mass
Calculate m/z
440.401815
Sum Composition
ST 31:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Stigmasterols and C24-ethyl derivatives [ST0104]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Petrosia durissima (#2737399)
Demospongiae (#6042)
Minor and trace sterols in marine invertebrates 30. Isolation, structure elucidation and partial synthesis of 26-methylstrongylosterol and 28-methylxestosterol - two marine sterols arising by a novel quadruple biomethylation sequence,
Tetrahedron Letts, 1981

String Representations

InChiKey (Click to copy)
GNRQRRXRRQIRHQ-IOLMJGDPSA-N
InChi (Click to copy)
InChI=1S/C31H52O/c1-7-22(8-2)23(9-3)11-10-21(4)27-14-15-28-26-13-12-24-20-25(32)16-18-30(24,5)29(26)17-19-31(27,28)6/h9,12,21-22,25-29,32H,7-8,10-11,13-20H2,1-6H3/b23-9+/t21-,25+,26+,27-,28+,29+,30+,31-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC/C(=C\C)/C(CC)CC)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

Other Databases

PubChem CID
52931384

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 498.93
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 9.01
Molar Refractivity 137.94

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Created at
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Updated at
28th Jan 2022