Structure Database (LMSD)
Common Name
12:0 Cholesterol ester
Systematic Name
cholest-5-en-3β-yl dodecanoate
Synonyms
- CE(12:0)
3D model of 12:0 Cholesterol ester
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
RMLFYKFCGMSLTB-ZBDFTZOCSA-N
InChi (Click to copy)
InChI=1S/C39H68O2/c1-7-8-9-10-11-12-13-14-15-19-37(40)41-32-24-26-38(5)31(28-32)20-21-33-35-23-22-34(30(4)18-16-17-29(2)3)39(35,6)27-25-36(33)38/h20,29-30,32-36H,7-19,21-28H2,1-6H3/t30-,32+,33+,34-,35+,36+,38+,39-/m1/s1
SMILES (Click to copy)
C1[C@H](OC(=O)CCCCCCCCCCC)CC2=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@]([H])(C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]2(C)C1
References
Calculated Physicochemical Properties
Heavy Atoms
41
Rings
4
Aromatic Rings
0
Rotatable Bonds
17
Van der Waals Molecular Volume
646.12
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
12.15
Molar Refractivity
175.28
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Created at
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Updated at
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