Structure Database (LMSD)

HO H H H H H H
Systematic Name
4α-methyl-24-ethyl-5α-cholest-22-en-3β-ol
Synonyms
LM ID
LMST01040150
Formula
C30H52O
Exact Mass
Calculate m/z
428.401815
Sum Composition
ST 30:1;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Stigmasterols and C24-ethyl derivatives [ST0104]

String Representations

InChiKey (Click to copy)
HSWOGZWSFVSUII-FTLJBMIMSA-N
InChi (Click to copy)
InChI=1S/C30H52O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h9-10,19-28,31H,8,11-18H2,1-7H3/b10-9+/t20-,21+,22?,23+,24-,25+,26+,27+,28+,29-,30+/m1/s1
SMILES (Click to copy)
C1C[C@]2(C)[C@]3([H])[C@@]([H])(CC[C@@]2([H])[C@H](C)[C@H]1O)[C@]1([H])CC[C@]([H])([C@]([H])(C)/C=C/C(CC)C(C)C)[C@@]1(C)CC3

References

Other Databases

PubChem CID
101614252

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 484.27
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.41
Molar Refractivity 133.21

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Created at
-
Updated at
8th Mar 2021