Structure Database (LMSD)

H H H HO H H H
Common Name
(24S)-isocalysterol
Systematic Name
(24S)-23,28-cyclostigmasta-5,23(28)-dien-3β-ol
Synonyms
LM ID
LMST01110005
Formula
C29H46O
Exact Mass
Calculate m/z
410.354865
Sum Composition
ST 29:3;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
POTOXHDOALIWIW-ILNPWCGRSA-N
InChi (Click to copy)
InChI=1S/C29H46O/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/h7,17-18,21-22,24-27,30H,8-16H2,1-6H3/t18-,21+,22+,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)CC5=C(C)[C@]5([H])C(C)C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

References

Reference
H. Danielsson and J. Sjovall.
Sterols and bile acids.
Elsevier Science Publishers, Amsterdam 1985 pp. 447.

Other Databases

PubChem CID
13887030

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 5
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 451.97
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.84
Molar Refractivity 126.52

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Created at
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Updated at
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