Structure Database (LMSD)

Common Name
Bufanolide skeleton
Systematic Name
Synonyms
LM ID
LMST01130000
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Bufanolides and derivatives [ST0113]

String Representations

InChiKey (Click to copy)
PXOHOSHERMSUCD-STLQBHMZSA-N
InChi (Click to copy)
InChI=1S/C24H38O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h16-21H,3-15H2,1-2H3/t16-,17?,18-,19+,20-,21-,23-,24+/m0/s1
SMILES (Click to copy)
[C@]12(CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@]3([H])COC(=O)CC3)CC[C@@]21[H])[H]

Other Databases

Wikipedia
Bufanolide
PubChem CID
66755747

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 5
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 376.90
Topological Polar Surface Area 28.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 6.27
Molar Refractivity 104.01

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Created at
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Updated at
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