Structure Database (LMSD)

Common Name
Hebesterol
Systematic Name
(25S)-23R-ethyl-24S,26-cyclo-cholest-5-en-3β-ol
Synonyms
  • (23R,24S,25S)-23-ethyl-24,26-cyclo-cholest-5-en-3beta-ol
LM ID
LMST01110009
Formula
C29H48O
Exact Mass
Calculate m/z
412.370515
Sum Composition
ST 29:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Calysterols and cyclopropyl sidechain derivatives [ST0111]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Petrosia (#68563)
Demospongiae (#6042)
Marine Sterols,
Nat Prod Rep, 1991

String Representations

InChiKey (Click to copy)
AAJHVCTWRPOTGA-SIGAZLDMSA-N
InChi (Click to copy)
InChI=1S/C29H48O/c1-6-20(24-16-18(24)2)15-19(3)25-9-10-26-23-8-7-21-17-22(30)11-13-28(21,4)27(23)12-14-29(25,26)5/h7,18-20,22-27,30H,6,8-17H2,1-5H3/t18-,19+,20+,22-,23-,24-,25+,26-,27-,28-,29+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)C[C@@H](CC)[C@H]5C[C@@H]5C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

Other Databases

PubChem CID
13847203

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 5
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 454.61
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.92
Molar Refractivity 126.54

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Updated at
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