Structure Database (LMSD)

Common Name
Diepoxysqualene
Systematic Name
2,3S:22S,23-diepoxysqualene
Synonyms
LM ID
LMPR0106010038
Status
Active
Exact Mass
Calculate m/z
442.38108
Formula


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)
KABSNIWLJXCBGG-OQSIWNGOSA-N
InChi (Click to copy)
InChI=1S/C30H50O2/c1-23(15-11-17-25(3)19-21-27-29(5,6)31-27)13-9-10-14-24(2)16-12-18-26(4)20-22-28-30(7,8)32-28/h13-14,17-18,27-28H,9-12,15-16,19-22H2,1-8H3/b23-13+,24-14+,25-17+,26-18+/t27-,28-/m0/s1
SMILES (Click to copy)
C(/C)(\CC/C=C(\C)/CC[C@]1([H])O[C@@]1(C)C)=C/CC/C=C(\C)/CC/C=C(\C)/CC[C@]1([H])O[C@]1(C)C

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 2
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 509.86
Topological Polar Surface Area 25.06
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 10.17
Molar Refractivity 141.15

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Created at
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Updated at
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