Structure Database (LMSD)
Common Name
5alpha-Dermophol
Systematic Name
5α-Cholestane-3α,7α,12α,25,26,27-hexol
Synonyms
LM ID
LMST04030006
Formula
Exact Mass
Calculate m/z
468.345091
Sum Composition
Status
Curated
3D model of 5alpha-Dermophol
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)
HPLSPEXKVCTFLL-WBDPMGSVSA-N
InChi (Click to copy)
InChI=1S/C27H48O6/c1-16(5-4-9-27(33,14-28)15-29)19-6-7-20-24-21(13-23(32)26(19,20)3)25(2)10-8-18(30)11-17(25)12-22(24)31/h16-24,28-33H,4-15H2,1-3H3/t16-,17-,18-,19-,20+,21+,22-,23+,24+,25+,26-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(O)(CO)CO)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]2([H])C[C@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
4
Aromatic Rings
0
Rotatable Bonds
7
Van der Waals Molecular Volume
478.96
Topological Polar Surface Area
121.38
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
6
logP
4.19
Molar Refractivity
129.17
Admin
Created at
-
Updated at
9th May 2022