Structure Database (LMSD)
Systematic Name
5β-cholestan-3α,4α,11β,12β,21-pentol-3,21-disulfate
Synonyms
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
References
String Representations
InChiKey (Click to copy)
KLTBPPZMCKDFRK-AVGDXGFQSA-N
InChi (Click to copy)
InChI=1S/C27H48O11S2/c1-15(2)6-5-7-16(14-37-39(31,32)33)18-10-11-19-17-8-9-20-23(28)21(38-40(34,35)36)12-13-26(20,3)22(17)24(29)25(30)27(18,19)4/h15-25,28-30H,5-14H2,1-4H3,(H,31,32,33)(H,34,35,36)/t16-,17-,18+,19-,20+,21+,22+,23-,24+,25+,26-,27+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])[C@@H](O)[C@@H](O)[C@]4(C)[C@@]([H])([C@]([H])(COS(=O)(=O)O)CCCC(C)C)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])[C@H](O)[C@H](OS(=O)(=O)O)C1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
40
Rings
4
Aromatic Rings
0
Rotatable Bonds
10
Van der Waals Molecular Volume
559.93
Topological Polar Surface Area
187.89
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
11
logP
6.94
Molar Refractivity
147.84
Admin
Created at
-
Updated at
22nd Feb 2021