Lenabasum
(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
Molecular Identity
Lenabasum
(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
PubChem CID: 3083542
2D Structure
Properties
C25H36O4
Molecular Formula
400.50
Molecular Weight
g/mol
400.2614
Exact Mass
Da
7
XLogP
Above Lipinski threshold
66.8
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
4
H-Bond Acceptors
620
Complexity
SMILES
Canonical SMILES
SMILES: CCCCCCC(C)(C)C1=CC(=C2C3CC(=CCC3C(OC2=C1)(C)C)C(=O)O)OIsomeric SMILES
SMILES: CCCCCCC(C)(C)C1=CC(=C2[C@@H]3CC(=CC[C@H]3C(OC2=C1)(C)C)C(=O)O)OSynonyms(20)
Ajulemic acidLenabasum137945-48-3ResunabIP-751CPL-7075IP 751CPL7075JBT-101(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acidHU-239OGN7X90BT8DTXSID409009596H-Dibenzo(b,d)pyran-9-carboxylic acid, 3-(1,1-dimethylheptyl)-6a,7,10,10a-tetrahydro-1-hydroxy-6,6-dimethyl-, (6aR,10aR)-lenabasumum
Data from PubChem (NCBI)
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