Structure Database (LMSD)
Systematic Name
5α-Cholestane-3α,7α,26,27-tetrol
Synonyms
LM ID
LMST04030087
Formula
Exact Mass
Calculate m/z
436.35526
Sum Composition
Status
Curated
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)
KWZLHGRUZVXWLT-SSYULCMHSA-N
InChi (Click to copy)
InChI=1S/C27H48O4/c1-17(5-4-6-18(15-28)16-29)21-7-8-22-25-23(10-12-27(21,22)3)26(2)11-9-20(30)13-19(26)14-24(25)31/h17-25,28-31H,4-16H2,1-3H3/t17-,19-,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(CO)CO)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
31
Rings
4
Aromatic Rings
0
Rotatable Bonds
7
Van der Waals Molecular Volume
461.38
Topological Polar Surface Area
80.92
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
4
logP
5.53
Molar Refractivity
125.29
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Created at
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Updated at
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