Structure Database (LMSD)
Common Name
(25R)-5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol
Systematic Name
(25R)-5β-cholestane-3α,7α,12α,26-tetrol
Synonyms
LM ID
LMST04030160
Formula
Exact Mass
Calculate m/z
436.35526
Sum Composition
Status
Active
3D model of (25R)-5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol
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
Reactions
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String Representations
InChiKey (Click to copy)
XJZGNVBLVFOSKJ-IUFSEJPUSA-N
InChi (Click to copy)
InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3/t16-,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@H](O)CC[C@]2(C)[C@]3(C[C@H](O)[C@@]4([C@](CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]12[H])([C@H](C)CCC[C@@H](C)CO)[H])C)[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
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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