Structure Database (LMSD)

Common Name
22-iso-ecdysone
Systematic Name
2β,3β,14α,22S,25-pentahydroxy-5β-cholest-7-en-6-one
Synonyms
  • (22S)-2beta,3beta,14alpha,22,25-pentahydroxy-5beta-cholest-7-en-6-one
LM ID
LMST01010361
Formula
C27H44O6
Exact Mass
Calculate m/z
464.31379
Sum Composition
ST 27:2;O6
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

String Representations

InChiKey (Click to copy)
UPEZCKBFRMILAV-IOOUKINDSA-N
InChi (Click to copy)
InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)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
SMILES (Click to copy)
C12=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

Other Databases

CHEBI ID
183026
PubChem CID
56940692

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 473.68
Topological Polar Surface Area 118.22
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 4.17
Molar Refractivity 127.70

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Created at
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Updated at
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