Structure Database (LMSD)
Common Name
Halistanol sulfonic acid C
Systematic Name
(5α)-cholestane-2β,3α,6α-triyl tris(hydrogen sulfate)
Synonyms
- Halistanol sulfate C
Main
Classification
String Representations
InChiKey (Click to copy)
NIMOISWPIXQOQT-CLZXISQTSA-N
InChi (Click to copy)
InChI=1S/C27H48O12S3/c1-16(2)7-6-8-17(3)19-9-10-20-18-13-23(37-40(28,29)30)22-14-24(38-41(31,32)33)25(39-42(34,35)36)15-27(22,5)21(18)11-12-26(19,20)4/h16-25H,6-15H2,1-5H3,(H,28,29,30)(H,31,32,33)(H,34,35,36)/t17-,18+,19-,20+,21+,22-,23+,24+,25+,26-,27-/m1/s1
SMILES (Click to copy)
O=S(O)(O[C@H]1C[C@]2([C@]3([H])CC[C@]([H])([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@]2([H])[C@]2(C)[C@]1([H])C[C@H](OS(=O)(O)=O)[C@@H](OS(=O)(O)=O)C2)[H])=O
References
Calculated Physicochemical Properties
Heavy Atoms
42
Rings
4
Aromatic Rings
0
Rotatable Bonds
11
Van der Waals Molecular Volume
587.23
Topological Polar Surface Area
190.80
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
12
logP
9.50
Molar Refractivity
154.36
Admin
Created at
6th Sep 2020
Updated at
28th Jan 2021