Structure Database (LMSD)
Common Name
2,22-Dideoxy-20-hydroxyecdysone
Systematic Name
3β,14α,20R,25-tetrahydroxy-5β-cholest-7-en-6-one
Synonyms
- 2,22-bisdeoxyecdysone
LM ID
LMST01010562
Formula
Exact Mass
Calculate m/z
448.318875
Sum Composition
Status
Active
3D model of 2,22-Dideoxy-20-hydroxyecdysone
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
Bombyx mori
(#7091)
Insecta
(#50557)
Isolation of a new ecdysteroid, 2,22-dideoxy-20-hydroxyecdysone, from the ovaries of the silkworm Bombyx mori,
J Chem Soc Chem Comm, 1980
J Chem Soc Chem Comm, 1980
DOI:
10.1039/C39800000448
String Representations
InChiKey (Click to copy)
NGORFCHZENUGIY-DMQHGKNISA-N
InChi (Click to copy)
InChI=1S/C27H44O5/c1-23(2,30)10-6-11-26(5,31)22-9-14-27(32)19-16-21(29)20-15-17(28)7-12-24(20,3)18(19)8-13-25(22,27)4/h16-18,20,22,28,30-32H,6-15H2,1-5H3/t17-,18-,20-,22-,24+,25+,26-,27+/m0/s1
SMILES (Click to copy)
C12=CC([C@]3([H])C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2(O)CC[C@@]1([C@](O)(C)CCCC(O)(C)C)[H])=O
Other Databases
PubChem CID
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
5.06
Molar Refractivity
125.87
Admin
Created at
16th May 2023
Updated at
16th May 2023