Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01010210
Common NameEcdysone (W)
Systematic Name2β,3β,14α,22R,25-pentahydroxy-5β-cholest-7-en-6-one
Synonyms(22R)-2β,3β,14α,22,25-pentahydroxy-5β-cholest-7-en-6-one; Ecdysone
Exact Mass
464.3138 (neutral)    Calculate m/z:
FormulaC27H44O6
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
PubChem CID19212
KEGG IDC00477
CHEBI ID16688
CAYMAN ID11711
InChIKeyUPEZCKBFRMILAV-JMZLNJERSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(3
0)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13
-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1
SMILESC12=CC([C@]3([H])C[C@@H](O)[C@@H](O)C[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2(O)CC[C
@@]1([C@H](C)[C@H](O)CCC(O)(C)C)[H])=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
473.68Topological Polar
Surface Area
118.22Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
6
 logP4.17Molar
Refractivity
127.70