CC12CCC3C(=O)OC(CC3(C1C(=O)C(CC2C(=O)OC)NS(=O)(=O)C)C)C4=COC=C4
Nom: methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-9-(methanesulfonamido)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
SMILES: CC12CCC3C(=O)OC(CC3(C1C(=O)C(CC2C(=O)OC)NS(=O)(=O)C)C)C4=COC=C4

Molecular Processing

Molecular formula
C22H29NO8S
Molecular weight
467.54
Exact mass
467.1614
XLogP
1.99
TPSA
128.98
H-bond donors
1
H-bond acceptors
8
Rotatable bonds
4
Heavy atoms
32
Rings
4
Aromatic rings
1
Saturated rings
3
Aliphatic rings
3
Stereo centers
7
Undefined stereo
7
Formal charge
0
Heteroatoms
10
Covalent units
1
Fraction Csp3
0.682
Molar refractivity
111.48

Supplementary Information

InChIKey: DDOCDJRIRVMPMK-VOVNARLJSA-N
Synonymes
CHEMBL409414SCHEMBL3540088DDOCDJRIRVMPMK-VOVNARLJSA-NBDBM50376841(2S,4aR,6aR,7R,9S,10aS,10bR)-9-(Methanesulfonylamino)-2-(3-furanyl)-dodecahydro-6a,10b-dimethyl-4,10-dioxo-2H-naphtho[2,1-c]pyran-7-carboxylic acid methyl ester
Voir la source →
Impliqué dans 1 réactions→

Recherche Etendue

Recherche de Sous-structure→Recherche de Similitude→