Structure database (LMSD)

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LM IDLMST01010477
Common Name5α,14β-14-deoxy-20-hydroxyecdysone
Systematic Name2β,3β,20R,22R,25-pentahydroxy-5β,14β-cholesta-7-en-6-one
Synonyms-
Exact Mass
464.3138 (neutral)    Calculate m/z:
FormulaC27H44O6
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
AbbrevST 27:2;O6
PubChem CID101181000
InChIKeyKBDUJCBPMFPAJU-ZDEBNXIHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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-/m1/s1
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SMILES
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
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings4Aromatic RingsRotatable Bonds5
 van der Waals
Molecular Volume
473.68Topological Polar
Surface Area
118.22Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
6
 logP4.17Molar
Refractivity
127.70