Structure Database (LMSD)
Common Name
3-O-beta-tridecanoyllupan-3-ol
Systematic Name
Lup-20(29)-en-3β-yl-tridecanoate
Synonyms
3D model of 3-O-beta-tridecanoyllupan-3-ol
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Level 4 Class
References
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
Nat Prod Res., 2020
Pubmed ID:
33203260
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
Other Databases
PubChem CID
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
Admin
Created at
18th Nov 2020
Updated at
18th Nov 2020