Structure Database (LMSD)
Common Name
Ikshusterol
Systematic Name
Stigmast-5-en-3β,7α-diol
Synonyms
- 7alpha-Hydroxysitosterol
LM ID
LMST01040258
Formula
Exact Mass
Calculate m/z
430.38108
Sum Composition
Status
Active
3D model of Ikshusterol
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
SXJVFYZNUGGHRG-GDDJFQTCSA-N
InChi (Click to copy)
InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-27,30-31H,7-16H2,1-6H3/t19-,20-,22+,23-,24+,25+,26-,27+,28+,29-/m1/s1
SMILES (Click to copy)
C1C[C@H](O)CC2=C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CC[C@@H](CC)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]12C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
475.76
Topological Polar Surface Area
40.46
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
2
logP
7.57
Molar Refractivity
130.63
Admin
Created at
-
Updated at
3rd Mar 2021