Adapinoid
[(Z)-octadec-9-enyl] 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
Molecular Identity
Adapinoid
[(Z)-octadec-9-enyl] 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
PubChem CID: 172866691
2D Structure
Properties
C46H62O3
Molecular Formula
663.00
Molecular Weight
g/mol
662.4699
Exact Mass
Da
15.9
XLogP
Above Lipinski threshold
35.5
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
3
H-Bond Acceptors
959
Complexity
SMILES
Canonical SMILES
SMILES: CCCCCCCCC=CCCCCCCCCOC(=O)C1=CC2=C(C=C1)C=C(C=C2)C3=CC(=C(C=C3)OC)C45CC6CC(C4)CC(C6)C5Isomeric SMILES
SMILES: CCCCCCCC/C=C\CCCCCCCCOC(=O)C1=CC2=C(C=C1)C=C(C=C2)C3=CC(=C(C=C3)OC)C45CC6CC(C4)CC(C6)C5Synonyms(5)
AdapinoidOleyl AdapalenateGRS4SNP9WC(9Z)-Octadecen-1-yl 6-(4-methoxy-3-tricyclo[3.3.1.13,7]dec-1-ylphenyl)-2-naphthalenecarboxylate2-Naphthalenecarboxylic acid, 6-(4-methoxy-3-tricyclo[3.3.1.13,7]dec-1-ylphenyl)-, (9Z)-octadecen-1-yl ester
Data from PubChem (NCBI)
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