Structure database (LMSD)

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LM IDLMST01020036
Common Nameecdysone palmitate
Systematic Name(22R)-2β,14,22,25-tetrahydroxy-6-oxo-5β-cholest-7-en-3β-yl hexadecanoate
SynonymsEcdysone palmitate
Exact Mass
702.5435 (neutral)    Calculate m/z:
FormulaC43H74O7
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSterol esters [ST0102]
PubChem CID439785
KEGG IDC02681
CHEBI ID17551
InChIKeyGLFFUXFTPFZULM-AQHFZAGCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
C12=CC([C@]3([H])C[C@H]([C@@H](O)C[C@]3(C)C1CC[C@]1(C)[C@H](CC[C@@]21O)[C@H](C)[C@H](O)CCC(O)(C)C)OC(=O)CCCCCCCCCCCCCCC)=O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms50Rings4Aromatic Rings0Rotatable Bonds21
 van der Waals
Molecular Volume
756.63Topological Polar
Surface Area
124.29Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
7
 logP10.20Molar
Refractivity
201.89