Structure Database (LMSD)

Common Name
terpentecin
Systematic Name
[(2S)-2-{(1R)-1-hydroxy-2-[(1S,2S,3R,4aS,8aS)-3-hydroxy-1,2,4a,5-tetramethyl-4-oxo-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]ethyl}oxiran-2-yl](oxo)acetaldehyde
Synonyms
LM ID
LMPR0104040002
Status
Active
Exact Mass
Calculate m/z
364.18859
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)
ISTOHHFNKVUOKP-BRUMOIPRSA-N
InChi (Click to copy)
InChI=1S/C20H28O6/c1-11-6-5-7-13-18(3,12(2)16(24)17(25)19(11,13)4)8-14(22)20(10-26-20)15(23)9-21/h6,9,12-14,16,22,24H,5,7-8,10H2,1-4H3/t12-,13+,14-,16-,18-,19-,20+/m1/s1
SMILES (Click to copy)
[C@@]12([H])[C@](C)(C(=O)[C@H](O)[C@@H](C)[C@@]1(C)C[C@@H](O)[C@@]1(CO1)C(=O)C=O)C(C)=CCC2

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 359.66
Topological Polar Surface Area 104.20
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 2.37
Molar Refractivity 95.28

Admin

Created at
-
Updated at
-