Structure Database (LMSD)
Systematic Name
(25R)-5α,8α-epidioxy-24R,26-cyclo-cholest-6,22E-dien-3β-ol
Synonyms
LM ID
LMST01110018
Formula
Exact Mass
Calculate m/z
412.297745
Sum Composition
Status
Active
3D model of
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)
ACIGRLRKXLVDFE-PKTBXMBNSA-N
InChi (Click to copy)
InChI=1S/C27H40O3/c1-17(5-6-19-15-18(19)2)21-7-8-22-24(21,3)11-10-23-25(4)12-9-20(28)16-26(25)13-14-27(22,23)30-29-26/h5-6,13-14,17-23,28H,7-12,15-16H2,1-4H3/b6-5+/t17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m1/s1
SMILES (Click to copy)
C1C[C@]2([H])[C@@]3(C)CC[C@H](O)C[C@]43OO[C@@]2(C=C4)[C@]2([H])CC[C@]([H])([C@@](C)([H])/C=C/[C@]3([H])C[C@H]3C)[C@@]12C
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Eunicella cavolini
(#317547)
Anthozoa
(#6101)
5alpha,8alpha-Epidioxysterols from the gorgonian Eunicella cavolini and the ascidian Trididemnum inarmatum: isolation and evaluation of their antiproliferative activity.,
Steroids, 2009
Steroids, 2009
Pubmed ID:
18851985
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
7
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
418.79
Topological Polar Surface Area
42.83
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
6.70
Molar Refractivity
118.89
Admin
Created at
-
Updated at
15th Feb 2021