Structure Database (LMSD)
Common Name
3-deacetoxy alfredensterol
Systematic Name
2β-acetoxy-3β,22R-dihydroxy-5α-cholest-7-en-6-one
Synonyms
LM ID
LMST01010618
Formula
Exact Mass
Calculate m/z
474.334525
Sum Composition
Status
Active
3D model of 3-deacetoxy alfredensterol
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
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Laurencia alfredensis
(#1982689)
Florideophyceae
(#2806)
Isolation, Characterization and Antiproliferative Activity of New Metabolites from the South African Endemic Red Algal Species Laurencia alfredensis.,
Molecules, 2017
Molecules, 2017
Pubmed ID:
28333106
String Representations
InChiKey (Click to copy)
IAZDMCZKCXIPPW-LEMQEMIMSA-N
InChi (Click to copy)
InChI=1S/C29H46O5/c1-16(2)7-10-24(31)17(3)20-8-9-21-19-13-25(32)23-14-26(33)27(34-18(4)30)15-29(23,6)22(19)11-12-28(20,21)5/h13,16-17,20-24,26-27,31,33H,7-12,14-15H2,1-6H3/t17-,20+,21-,22-,23+,24+,26+,27-,28+,29+/m0/s1
SMILES (Click to copy)
C12=CC([C@@]3([H])C[C@@H](O)[C@@H](OC(C)=O)C[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@@]1([C@H](C)[C@H](O)CCC(C)C)[H])=O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
34
Rings
4
Aromatic Rings
Rotatable Bonds
7
Van der Waals Molecular Volume
496.85
Topological Polar Surface Area
83.83
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
5.94
Molar Refractivity
133.31
Admin
Created at
11th Jan 2024
Updated at
11th Jan 2024