Structure Database (LMSD)

OH H H H H HO
Systematic Name
4α,24β-Dimethyl-5α-cholest-22-en-3β-4β-diol
Synonyms
LM ID
LMST01030143
Formula
C29H50O2
Exact Mass
Calculate m/z
430.38108
Sum Composition
ST 29:1;O2
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)
OEVFKRDHFSJHRT-JZRGGEQASA-N
InChi (Click to copy)
InChI=1S/C29H50O2/c1-18(2)19(3)8-9-20(4)22-11-12-23-21-10-13-25-28(6,17-15-26(30)29(25,7)31)24(21)14-16-27(22,23)5/h8-9,18-26,30-31H,10-17H2,1-7H3/b9-8+/t19-,20?,21+,22-,23+,24+,25-,26+,27-,28-,29-/m1/s1
SMILES (Click to copy)
O[C@@H]1[C@](C)(O)[C@]2([H])CC[C@@]3([H])[C@@]4([H])[C@@](CC[C@]3([H])[C@@]2(C)CC1)(C)[C@@H](C(/C=C/[C@@H](C)C(C)C)C)CC4

References

Other Databases

PubChem CID
145453456

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 475.76
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.42
Molar Refractivity 130.56

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Created at
-
Updated at
22nd Feb 2021