Structure Database (LMSD)
Common Name
O-octadecanoylisomultiflorenol
Systematic Name
8-isomultifloren-3β-yloctadecanoate
Synonyms
3D model of O-octadecanoylisomultiflorenol
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
Biological Context
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)
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
Other Databases
PubChem CID
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
Admin
Created at
18th Nov 2020
Updated at
18th Nov 2020