Structure Database (LMSD)

Common Name
23,24-dihydro-5alpha-calystanol
Systematic Name
(24S)-23S,28R-cyclostigmastan-3β-ol
Synonyms
LM ID
LMST01110011
Formula
C29H50O
Exact Mass
Calculate m/z
414.386165
Sum Composition
ST 29:1;O
Status
Curated
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

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

String Representations

InChiKey (Click to copy)
YQSCMUYRADBXNP-OZXSPJJYSA-N
InChi (Click to copy)
InChI=1S/C29H50O/c1-17(2)27-19(4)23(27)15-18(3)24-9-10-25-22-8-7-20-16-21(30)11-13-28(20,5)26(22)12-14-29(24,25)6/h17-27,30H,7-16H2,1-6H3/t18-,19-,20+,21+,22+,23+,24-,25+,26+,27+,28+,29-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)C[C@H]5[C@H]([C@@H]5C(C)C)C)CC[C@@]4([H])[C@]3([H])CC[C@@]2([H])C[C@@H](O)C1

Other Databases

CHEBI ID
193418
PubChem CID
52931488

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 5
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 457.25
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.86
Molar Refractivity 126.50

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Updated at
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