Structure Database (LMSD)
Common Name
5beta-scymnol sulfate
Systematic Name
(24R)-3α,7α,12α,24,26-pentahydroxy-5β-cholestan-27-yl hydrogen sulfate
Synonyms
- 5beta-Scymnol sulfate
LM ID
LMST05020017
Formula
Exact Mass
Calculate m/z
548.301907
Sum Composition
Status
Active
3D model of 5beta-scymnol 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)
JKUSPYUETNXNRO-JWBDLDPOSA-N
InChi (Click to copy)
InChI=1S/C27H48O9S/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35)/t15-,16?,17+,18-,19-,20+,21?,22-,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@]([H])(C[C@@H](O)[C@]3([H])C2C[C@H](O)[C@]2(C)[C@@]([H])([C@H](C)CC[C@@H](O)C(COS(O)(=O)=O)CO)CC[C@@]32[H])C[C@H](O)C1
References
Calculated Physicochemical Properties
Heavy Atoms
37
Rings
4
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
523.84
Topological Polar Surface Area
164.75
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
9
logP
5.12
Molar Refractivity
139.42
Admin
Created at
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Updated at
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