Structure Database (LMSD)
Common Name
3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate
Systematic Name
3α,7α,12α-trihydroxy-5α-cholan-24-yl hydrogen sulfate
Synonyms
- 5alpha-Cholan-3alpha,7alpha,12alpha-triol 24-sulfate
- Petromyzonol 24-sulfate
LM ID
LMST05020018
Formula
Exact Mass
Calculate m/z
474.265127
Sum Composition
Status
Active
3D model of 3alpha,7alpha,12alpha-trihydroxy-5alpha-cholan-24-yl sulfate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
BKZKSSHAWFCVDU-JLIFGLSWSA-N
InChi (Click to copy)
InChI=1S/C24H42O7S/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h14-22,25-27H,4-13H2,1-3H3,(H,28,29,30)/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@@]([H])(C[C@@H](O)[C@]3([H])[C@]2([H])C[C@H](O)[C@]2(C)[C@@]([H])([C@H](C)CCCOS(O)(=O)=O)CC[C@@]32[H])C[C@H](O)C1
References
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
454.36
Topological Polar Surface Area
124.29
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
7
logP
5.58
Molar Refractivity
121.83
Admin
Created at
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Updated at
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