Structure Database (LMSD)

H HO O
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
Formula
C30H50O2
Exact Mass
Calculate m/z
442.38108
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Polypodane, malabaricane and podiodane triterpenoids [PR010624]

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
52318
PubChem CID
25229588

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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