Structure Database (LMSD)
Common Name
episteryl oleate
Systematic Name
5α-ergosta-7,24(28)-dien-3β-yl (9Z)-octadec-9-enoate
Synonyms
3D model of episteryl oleate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
WXTXUXMQBSJEQW-PIJZSGCZSA-N
InChi (Click to copy)
InChI=1S/C46H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h15-16,27,35,37-39,41-43H,4,8-14,17-26,28-34H2,1-3,5-7H3/b16-15-/t37-,38+,39+,41-,42+,43+,45+,46-/m1/s1
SMILES (Click to copy)
C1C[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)C[C@]2([H])CC=C3[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])([C@H](C)CCC(=C)C(C)C)CC[C@]13[H]
References
Calculated Physicochemical Properties
Heavy Atoms
48
Rings
4
Aromatic Rings
0
Rotatable Bonds
22
Van der Waals Molecular Volume
761.94
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
14.43
Molar Refractivity
207.41
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Created at
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Updated at
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