Structure Database (LMSD)

Common Name
Withanolide skeleton
Systematic Name
Synonyms
LM ID
LMST01160000
Status
Active


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
JAVFSUSPBIUPLW-JWVOHBIJSA-N
InChi (Click to copy)
InChI=1S/C28H46O2/c1-17-16-25(30-26(29)18(17)2)19(3)22-11-12-23-21-10-9-20-8-6-7-14-27(20,4)24(21)13-15-28(22,23)5/h17-25H,6-16H2,1-5H3/t17?,18?,19-,20?,21-,22+,23-,24-,25?,27-,28+/m0/s1
SMILES (Click to copy)
[C@]12(CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])C3CC(C)C(C)C(=O)O3)CC[C@@]21[H])[H]

References

Reference
Marine Sterols
R. G. Kerr and B. J. Baker
Marine sterols. Nat. Prod. Rep. 8, 465-497

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 5
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 446.10
Topological Polar Surface Area 28.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 7.55
Molar Refractivity 122.34

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Created at
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Updated at
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