Structure Database (LMSD)

Common Name
Lagaspholone B
Systematic Name
Synonyms
LM ID
LMPR0104340002
Status
Active
Exact Mass
Calculate m/z
332.19876
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)
ULTLCEHKKUQPKL-XFCSGSJFSA-N
InChi (Click to copy)
InChI=1S/C20H28O4/c1-9-6-7-11-14(18(11,2)3)15-12(9)13-10(16(21)20(15,5)24)8-19(4,23)17(13)22/h11-12,14-16,21,23-24H,1,6-8H2,2-5H3/t11-,12+,14-,15+,16+,19+,20+/m0/s1
SMILES (Click to copy)
C12[C@@]([H])(O)[C@](C)(O)[C@@]3([H])[C@@]4([H])C(C)(C)[C@@]4([H])CCC(=C)[C@]3([H])C=1C(=O)[C@@](O)(C)C2

References

Reference
Org. Lett., 2007, 9 (3), 489-492.

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Euphorbia lagascae (#54672)
Magnoliopsida (#3398)
Lagaspholones A and B: two new jatropholane-type diterpenes from Euphorbia lagascae.,
Org Lett, 2007
Pubmed ID: 17249794

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings
Rotatable Bonds
Van der Waals Molecular Volume 332.36
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 2.85
Molar Refractivity 91.56

Admin

Created at
30th Sep 2021
Updated at
30th Sep 2021