Structure Database (LMSD)

Common Name
20-hydroxyecdysone 25-O-benzoate
Systematic Name
25-O-benzoyl-2β,3β,14α,20,22R-pentahydroxy-5β-cholest-7-en-6-one
Synonyms
LM ID
LMST01010588
Formula
C34H48O8
Exact Mass
Calculate m/z
584.33492
Sum Composition
ST 34:7;O8
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Silene (#3573)
Magnoliopsida (#3398)
New Phytoecdysteroid from Silene popovii,
Chem Nat Comp, 2022

String Representations

InChiKey (Click to copy)
LAIDLHZDMDZGOL-WSZYVKLESA-N
InChi (Click to copy)
InChI=1S/C34H48O8/c1-30(2,42-29(39)20-9-7-6-8-10-20)14-13-28(38)33(5,40)27-12-16-34(41)22-17-24(35)23-18-25(36)26(37)19-31(23,3)21(22)11-15-32(27,34)4/h6-10,17,21,23,25-28,36-38,40-41H,11-16,18-19H2,1-5H3/t21-,23-,25+,26-,27-,28+,31+,32+,33+,34+/m0/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](O)C[C@@]2([H])C(=O)C=C3[C@@](CC[C@]4([C@@]3(O)CC[C@]4([H])[C@](O)(C)[C@H](O)CCC(OC(=O)C3=CC=CC=C3)(C)C)C)([H])[C@]21C

Other Databases

PubChem CID
21769424

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 1
Rotatable Bonds 8
Van der Waals Molecular Volume 578.54
Topological Polar Surface Area 144.52
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 5.44
Molar Refractivity 159.31

Admin

Created at
4th Oct 2023
Updated at
4th Oct 2023