Structure Database (LMSD)

Common Name
Deoxyecrustecdysone
Systematic Name
(20R,22R)-3β,14,20,22,25-pentahydroxy-5β-cholest-7-en-6-one
Synonyms
  • 2-Deoxy-20-hydroxyecdysone
LM ID
LMST01010520
Status
Active
Exact Mass
Calculate m/z
464.31379
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
JNTQSSGVHLUIBL-GLPVALQZSA-N
InChi (Click to copy)
InChI=1S/C27H44O6/c1-23(2,31)10-9-22(30)26(5,32)21-8-13-27(33)18-15-20(29)19-14-16(28)6-11-24(19,3)17(18)7-12-25(21,27)4/h15-17,19,21-22,28,30-33H,6-14H2,1-5H3/t16-,17-,19-,21-,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)[C@H](O)CCC(O)(C)C)[H])=O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Parablechnum minus (#393576)
Polypodiopsida (#241806)
Isolation of deoxyecrustecdysone, deoxyecdysone, and α-ecdysone from the fern Blechnum minus,
J. Chem. Soc. D, 1970

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 473.68
Topological Polar Surface Area 118.22
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 4.32
Molar Refractivity 127.77

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Created at
1st Jun 2022
Updated at
1st Jun 2022