Structure Database (LMSD)

Common Name
O-octadecanoylisomultiflorenol
Systematic Name
8-isomultifloren-3β-yloctadecanoate
Synonyms
LM ID
LMPR0106160005
Status
Active
Exact Mass
Calculate m/z
692.64713
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)
GYXYCUBQFFMDPQ-NPLCQSHISA-N
InChi (Click to copy)
InChI=1S/C48H84O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-42(49)50-41-29-30-46(7)37-28-31-48(9)40-36-43(2,3)32-33-45(40,6)34-35-47(48,8)38(37)26-27-39(46)44(41,4)5/h39-41H,10-36H2,1-9H3/t39-,40+,41-,45+,46+,47+,48-/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)C3CC[C@@]4(C)[C@]5([H])CC(C)(C)CC[C@]5(C)CC[C@]4(C)C=3CC[C@@]2([H])C(C)(C)[C@H]1OC(=O)CCCCCCCCCCCCCCCCC

References

Reference
Two new triterpenoid fatty acid esters from Schefflera barteri Harms (Araliaceae)
Nat Prod Res. 2020
DOI: 10.3201/eid1104.040995
PMID: 33203260

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Astropanax barteri (#2043141)
Magnoliopsida (#3398)
Two new triterpenoid fatty acid esters from Schefflera barteri Harms (Araliaceae),
Nat Prod Res., 2020
Pubmed ID: 33203260

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 5
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 789.46
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 15.41
Molar Refractivity 214.72

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Created at
18th Nov 2020
Updated at
18th Nov 2020