Structure Database (LMSD)
Common Name
25-deoxyecdysone
Systematic Name
(22R)-2β,3β,14,22-tetrahydroxy-5β-cholest-7-en-6-one
Synonyms
LM ID
LMST01010187
Formula
Exact Mass
Calculate m/z
448.318875
Sum Composition
Status
Active
3D model of 25-deoxyecdysone
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)
HHQGPNBMKUXKRM-JUJQDXCZSA-N
InChi (Click to copy)
InChI=1S/C27H44O5/c1-15(2)6-7-21(28)16(3)17-9-11-27(32)19-12-22(29)20-13-23(30)24(31)14-25(20,4)18(19)8-10-26(17,27)5/h12,15-18,20-21,23-24,28,30-32H,6-11,13-14H2,1-5H3/t16-,17+,18-,20-,21+,23+,24-,25+,26+,27+/m0/s1
SMILES (Click to copy)
C12=CC([C@]3([H])C[C@@H](O)[C@@H](O)C[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2(O)CC[C@@]1([C@H](C)[C@H](O)CCC(C)C)[H])=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
464.89
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
4.77
Molar Refractivity
125.73
Admin
Created at
-
Updated at
1st Jun 2022