Structure Database (LMSD)

HO H H H H
Systematic Name
22,23-Methylene-24-methyl-cholest-5-en-3β-ol
Synonyms
LM ID
LMST01030138
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

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

String Representations

InChiKey (Click to copy)
CMQUZVIEHACIBO-RYKWMEOXSA-N
InChi (Click to copy)
InChI=1S/C29H48O/c1-17(2)18(3)23-16-24(23)19(4)25-9-10-26-22-8-7-20-15-21(30)11-13-28(20,5)27(22)12-14-29(25,26)6/h7,17-19,21-27,30H,8-16H2,1-6H3/t18?,19-,21+,22+,23?,24?,25-,26+,27+,28+,29-/m1/s1
SMILES (Click to copy)
C1C[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@]([H])(CC[C@@]4([H])[C@]3([H])CC=C2C[C@H]1O)[C@H](C)C1CC1C(C)C(C)C

References

Other Databases

PubChem CID
42608402

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 5
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 454.61
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.78
Molar Refractivity 126.47

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Created at
-
Updated at
25th Mar 2021