Structure Database (LMSD)
Common Name
5beta-Cyprinolsulfate
Systematic Name
3α,7α,12α,26,27-pentahydroxy-5β-cholestane 26-sulfate
Synonyms
LM ID
LMST05020004
Formula
Exact Mass
Calculate m/z
532.306992
Sum Composition
Status
Active
3D model of 5beta-Cyprinolsulfate
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)
KAOLEMQCYWHOJQ-SWNQZQHISA-N
InChi (Click to copy)
InChI=1S/C27H48O8S/c1-16(5-4-6-17(14-28)15-35-36(32,33)34)20-7-8-21-25-22(13-24(31)27(20,21)3)26(2)10-9-19(29)11-18(26)12-23(25)30/h16-25,28-31H,4-15H2,1-3H3,(H,32,33,34)/t16-,17?,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
[C@@]12([H])[C@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@]([H])(CC[C@@]21[H])[C@H](C)CCCC(CO)COS(O)(=O)=O
References
Calculated Physicochemical Properties
Heavy Atoms
36
Rings
4
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
515.05
Topological Polar Surface Area
144.52
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
8
logP
5.86
Molar Refractivity
137.52
Admin
Created at
-
Updated at
22nd Oct 2020