Structure database (LMSD)

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LM IDLMST01010179
Common Name2,22,25-trideoxyecdysone
Systematic Name3β,14-dihydroxy-5β-cholest-7-en-6-one
Synonyms3β,14α-Dihydroxy-5β-cholest-7-en-6-one
Exact Mass
416.3290 (neutral)    Calculate m/z:
FormulaC27H44O3
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
AbbrevST 27:2;O3
PubChem CID15942885
KEGG IDC16493
CHEBI ID19290
InChIKeyFADCOUQPHXGWQS-ZCDXYYCTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)20-11-14-27(30)22-16-24(29)23-15-19(28)9-12-25(23,4)21(22)10-13-26(20,27)5/h16-21,23,28,30H,6-15H2,1-5H3/t18-,19+,20-,21+,23+,25-,26-,27-/m1/s1
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SMILES
C12=CC([C@]3([H])C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2(O)CC[C@@]1([C@H](C)CCCC(C)C)[H])=O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
447.31Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP6.26Molar
Refractivity
121.93