Structure Database (LMSD)
Common Name
18:1-d7 Cholesterol ester
Systematic Name
cholest-5-en-3β-yl (9Z-octadecenoate-16,16,17,17,18,18,18-d7)
Synonyms
- cholest-5-en-3b-yl oleate-d7
3D model of 18:1-d7 Cholesterol ester
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Synthetic deuterated standard
String Representations
InChiKey (Click to copy)
RJECHNNFRHZQKU-MNYSZFAASA-N
InChi (Click to copy)
InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1/i1D3,7D2,8D2
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](OC(CCCCCCC/C=C\CCCCCC([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C)CC[C@@]21[H])[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
47
Rings
4
Aromatic Rings
Rotatable Bonds
22
Van der Waals Molecular Volume
747.28
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors
2
logP
14.26
Molar Refractivity
202.89
Admin
Created at
26th Mar 2025
Updated at
26th Mar 2025