Structure Database (LMSD)
Common Name
5alpha-Dermophol
Systematic Name
5α-Cholestane-3α,7α,12α,25,26,27-hexol
Synonyms
LM ID
LMST04030006
Status
Active
Exact Mass
Calculate m/z
468.34509
Formula
Abbrev
Main
Classification
Category
Main Class
Sub Class
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
References
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