Act-001
(3R,3aS,9R,9aS,9bS)-3-[(dimethylamino)methyl]-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
Molecular Identity
Act-001
(3R,3aS,9R,9aS,9bS)-3-[(dimethylamino)methyl]-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID: 52939461
2D Structure
Properties
C17H27NO3
Molecular Formula
293.40
Molecular Weight
g/mol
293.1991
Exact Mass
Da
0.9
XLogP
Drug-like (Lipinski: < 5)
49.8
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
4
H-Bond Acceptors
484
Complexity
SMILES
Canonical SMILES
SMILES: CC1=C2CCC(C2C3C(CC1)C(C(=O)O3)CN(C)C)(C)OIsomeric SMILES
SMILES: CC1=C2CC[C@@]([C@@H]2[C@@H]3[C@@H](CC1)[C@@H](C(=O)O3)CN(C)C)(C)OSynonyms(20)
ACT001ACT-0011403357-81-2580BNQ45EOAzuleno(4,5-b)furan-2(3H)-one, 3-((dimethylamino)methyl)-3a,4,5,7,8,9,9a,9b-octahydro-9-hydroxy-6,9-dimethyl-, (3R,3aS,9R,9aS,9bS)-11beta,13-Dihydro-13-(dimethylamino)micheliolideRefChem:915074dimethylaminomicheliolideACT001(DMAMCL)(3R,3aS,9R,9aS,9bS)-3-[(dimethylamino)methyl]-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one1269010-10-7Rel-(3R,3aS,9R,9aS,9bS)-3-((Dimethylamino)methyl)-9-hydroxy-6,9-dimethyl-3,3a,4,5,7,8,9,9a-octahydroazuleno[4,5-b]furan-2(9bH)-oneUNII-580BNQ45EOCHEMBL2220079SCHEMBL14724420
Data from PubChem (NCBI)
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