Structure Database (LMSD)

Systematic Name
23R,24R-dimethylcholestan-3b-ol
Synonyms
LM ID
LMST01030141
Formula
C29H52O
Exact Mass
Calculate m/z
416.401815
Sum Composition
ST 29:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
KTGGCSVZUGUIFS-XQRCNBCUSA-N
InChi (Click to copy)
InChI=1S/C29H52O/c1-18(2)21(5)19(3)16-20(4)25-10-11-26-24-9-8-22-17-23(30)12-14-28(22,6)27(24)13-15-29(25,26)7/h18-27,30H,8-17H2,1-7H3/t19-,20?,21-,22?,23+,24?,25-,26?,27?,28+,29-/m1/s1
SMILES (Click to copy)
C1C[C@]2(C)C3CC[C@]4(C)[C@H](CCC4C3CCC2C[C@H]1O)C(C)C[C@@H](C)[C@H](C)C(C)C

Other Databases

PubChem CID
42608405

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 469.61
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.25
Molar Refractivity 128.68

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Created at
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Updated at
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