Structure Database (LMSD)

Common Name
5alpha-14-Deoxy-20-hydroxyecdysone
Systematic Name
2β,3β,20R,22R,25-pentahydroxy-5α-cholesta-7-en-6-one
Synonyms
LM ID
LMST01010476
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)
KBDUJCBPMFPAJU-SGWFBMBZSA-N
InChi (Click to copy)
InChI=1S/C27H44O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h12,16-18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,17-,18+,20+,21-,22-,23+,25-,26+,27+/m0/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](O)C[C@]2([H])C(=O)C=C3[C@]([H])(CC[C@]4([C@@]3([H])CC[C@]4([H])[C@](O)(C)[C@H](O)CCC(O)(C)C)C)[C@]21C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cyanotis arachnoidea (#1503182)
Magnoliopsida (#3398)
A Commercial Extract of Cyanotis arachnoidea Roots as a Source of Unusual Ecdysteroid Derivatives with Insect Hormone Receptor Binding Activity.,
J Nat Prod, 2021
Pubmed ID: 34143640

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 4.17
Molar Refractivity 127.70

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Created at
21st Jun 2021
Updated at
21st Jun 2021