Structure Database (LMSD)

Systematic Name
24-ethyl-23,26-dimethylcholest-5,24E(28)-dien-3β-ol
Synonyms
  • 23,26-dimethyl-24E-ethylidene-cholest-5-en-3beta-ol
LM ID
LMST01040173
Formula
C31H52O
Exact Mass
Calculate m/z
440.401815
Sum Composition
ST 31:2;O
Status
Curated
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

Reference
Marine Sterols
R. G. Kerr and B. J. Baker
Marine sterols. Nat. Prod. Rep. 8, 465-497

String Representations

InChiKey (Click to copy)
GEAJSHOCGXNYRN-RWASWLNISA-N
InChi (Click to copy)
InChI=1S/C31H52O/c1-8-20(3)25(9-2)21(4)18-22(5)27-12-13-28-26-11-10-23-19-24(32)14-16-30(23,6)29(26)15-17-31(27,28)7/h9-10,20-22,24,26-29,32H,8,11-19H2,1-7H3/b25-9+/t20?,21?,22-,24+,26+,27-,28+,29+,30+,31-/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC(C)/C(=C/C)/C(C)CC)CC[C@@]21[H])[H]

Other Databases

PubChem CID
52931391

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 498.93
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.87
Molar Refractivity 137.87

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Updated at
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