Structure Database (LMSD)

Common Name
ecdysone palmitate
Systematic Name
(22R)-2β,14,22,25-tetrahydroxy-6-oxo-5β-cholest-7-en-3β-yl hexadecanoate
Synonyms
  • Ecdysone palmitate
LM ID
LMST01020036
Status
Active
Exact Mass
Calculate m/z
702.543455
Formula


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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)
GLFFUXFTPFZULM-NMEDVGINSA-N
InChi (Click to copy)
InChI=1S/C43H74O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-39(47)50-38-28-34-36(45)27-33-32(41(34,5)29-37(38)46)21-25-42(6)31(22-26-43(33,42)49)30(2)35(44)23-24-40(3,4)48/h27,30-32,34-35,37-38,44,46,48-49H,7-26,28-29H2,1-6H3/t30-,31+,32-,34-,35+,37-,38+,41+,42+,43+/m0/s1
SMILES (Click to copy)
C12=CC([C@]3([H])C[C@H]([C@@H](O)C[C@@]3([C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21O)[C@H](C)[C@H](O)CCC(O)(C)C)C)OC(=O)CCCCCCCCCCCCCCC)=O

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 4
Aromatic Rings 0
Rotatable Bonds 21
Van der Waals Molecular Volume 756.63
Topological Polar Surface Area 124.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 10.20
Molar Refractivity 201.89

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Created at
-
Updated at
22nd Feb 2021