Structure Database (LMSD)

Common Name
24,26-cyclocholesterol
Systematic Name
(25S)-24S,26-cyclocholest-5-en-3β-ol
Synonyms
LM ID
LMST01110008
Status
Active
Exact Mass
Calculate m/z
384.339215
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
KQRCOBZIWSKXCB-POEGTNMLSA-N
InChi (Click to copy)
InChI=1S/C27H44O/c1-17(5-6-19-15-18(19)2)23-9-10-24-22-8-7-20-16-21(28)11-13-26(20,3)25(22)12-14-27(23,24)4/h7,17-19,21-25,28H,5-6,8-16H2,1-4H3/t17-,18+,19+,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@@]5([H])C[C@]5([H])C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Spirastrella cf. vagabunda G300463 (#297665)
Demospongiae (#6042)
Chemical proof of absolute configuration of 24,26-cyclocholesterol by biomimetic conversion to 27-norergostenes,
Tetrahedron Letts, 1983

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 5
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 420.01
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.28
Molar Refractivity 117.38

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Created at
-
Updated at
13th Jan 2022