Structure Database (LMSD)
Common Name
leucisterol
Systematic Name
(3β,22E)-stigmasta-5,22-diene-3,20-diol
Synonyms
LM ID
LMST01040260
Formula
Exact Mass
Calculate m/z
428.36543
Sum Composition
Status
Curated
3D model of leucisterol
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)
RFCDBEXZIQZKRG-WSCQTVFPSA-N
InChi (Click to copy)
InChI=1S/C29H48O2/c1-7-20(19(2)3)12-17-29(6,31)26-11-10-24-23-9-8-21-18-22(30)13-15-27(21,4)25(23)14-16-28(24,26)5/h8,12,17,19-20,22-26,30-31H,7,9-11,13-16,18H2,1-6H3/b17-12+/t20-,22+,23+,24+,25+,26+,27+,28+,29+/m1/s1
SMILES (Click to copy)
C1[C@H](O)CC2=CC[C@]3([C@@]4(CC[C@@]([H])([C@]4(CC[C@]3([H])[C@@]2(C)C1)C)[C@](O)(C)/C=C/[C@@H](CC)C(C)C)[H])[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
473.12
Topological Polar Surface Area
40.46
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
2
logP
7.49
Molar Refractivity
130.61
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Created at
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Updated at
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