Structure Database (LMSD)
Systematic Name
24-Nor-5β-chol-22-ene-3α,7α,12α-triol
Synonyms
LM ID
LMST04060012
Formula
Exact Mass
Calculate m/z
362.282095
Sum Composition
Status
Active
3D model of
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)
VLJOAPYLXOBUNB-ZTSBSJDLSA-N
InChi (Click to copy)
InChI=1S/C23H38O3/c1-5-13(2)16-6-7-17-21-18(12-20(26)23(16,17)4)22(3)9-8-15(24)10-14(22)11-19(21)25/h5,13-21,24-26H,1,6-12H2,2-4H3/t13-,14+,15-,16-,17+,18+,19-,20+,21+,22+,23-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)C=C)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
4
Aromatic Rings
0
Rotatable Bonds
2
Van der Waals Molecular Volume
380.75
Topological Polar Surface Area
60.69
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
3
logP
4.63
Molar Refractivity
104.90
Admin
Created at
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Updated at
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