Structure Database (LMSD)

Common Name
(2R)-2-[(1R)-1-hydroxy-19-{(1R,2R)-2-[(2R,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl}nonadecyl]hexacosanoic acid
Systematic Name
(2R)-2-[(1R)-1-hydroxy-19-{(1R,2R)-2-[(2R,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl}nonadecyl]hexacosanoic acid
Synonyms
LM ID
LMFA01160015
Status
Active
Exact Mass
Calculate m/z
1295.34121
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
WKMCKGUOFOKHPR-DYTYEKQISA-N
InChi (Click to copy)
InChI=1S/C88H174O4/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-34-41-47-53-59-65-71-77-84(88(90)91)86(89)78-72-66-60-54-48-42-35-31-30-33-40-46-52-58-64-70-76-83-80-85(83)81(3)74-68-62-56-50-44-38-36-37-43-49-55-61-67-73-79-87(92-5)82(4)75-69-63-57-51-45-39-32-23-21-19-17-15-13-11-9-7-2/h81-87,89H,6-80H2,1-5H3,(H,90,91)/t81-,82+,83-,84-,85-,86-,87+/m1/s1
SMILES (Click to copy)
C(CCCCCCCC[C@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC)CCCCCCC[C@@H](C)[C@H]1C[C@H]1CCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O)O

References

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 92
Rings 1
Aromatic Rings 0
Rotatable Bonds 81
Van der Waals Molecular Volume 1551.12
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 31.45
Molar Refractivity 411.88

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Created at
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Updated at
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