Structure Database (LMSD)

Common Name
thalianol epoxide
Systematic Name
(3R,5aR,7S,9aS)-3-[(2R,5E)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-2-yl]-3,6,6,9a-tetramethyl-2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-cyclopenta[a]naphthalen-7-ol
Synonyms
LM ID
LMPR0106240003
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)
XKTXMMLYQVPCBO-JJDXWHOQSA-N
InChi (Click to copy)
InChI=1S/C30H50O2/c1-20(12-15-26-28(5,6)32-26)10-9-11-21(2)29(7)18-16-23-22(29)13-14-24-27(3,4)25(31)17-19-30(23,24)8/h10,21,24-26,31H,9,11-19H2,1-8H3/b20-10+/t21-,24+,25+,26?,29-,30-/m1/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@@]([H])(CCC3[C@@](C)([C@H](C)CC/C=C(\C)/CCC4OC4(C)C)CCC2=3)C(C)(C)[C@@H](O)C1

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 490.42
Topological Polar Surface Area 32.76
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 8.86
Molar Refractivity 136.10

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Created at
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Updated at
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