Structure Database (LMSD)

Common Name
3-O-beta-tridecanoyllupan-3-ol
Systematic Name
Lup-20(29)-en-3β-yl-tridecanoate
Synonyms
LM ID
LMPR0106140008
Status
Active
Exact Mass
Calculate m/z
622.56888
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)
MLCZNHGMDXJPOM-YNGGLEFCSA-N
InChi (Click to copy)
InChI=1S/C43H74O2/c1-10-11-12-13-14-15-16-17-18-19-20-37(44)45-36-25-27-41(7)34(39(36,4)5)24-28-43(9)35(41)22-21-33-38-32(31(2)3)23-26-40(38,6)29-30-42(33,43)8/h32-36,38H,2,10-30H2,1,3-9H3/t32-,33+,34-,35+,36-,38+,40+,41-,42+,43+/m0/s1
SMILES (Click to copy)
[C@@]12(C)CC[C@@]3(C)CC[C@@]([H])(C(=C)C)[C@]3([H])[C@@]1([H])CC[C@]1([H])[C@@]3(C)CC[C@H](OC(=O)CCCCCCCCCCCC)C(C)(C)[C@]3([H])CC[C@@]21C

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 45
Rings 5
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 702.96
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 13.17
Molar Refractivity 191.50

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