[(3aR,4R,5S,7aS)-7-bromanyl-2,2-dimethyl-5-(quinolin-3-ylamino)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] hydrogen sulfate

Systemtic Name: [(3aR,4R,5S,7aS)-7-bromanyl-2,2-dimethyl-5-(quinolin-3-ylamino)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] hydrogen sulfate Openeye Name: [(3aR,4R,5S,7aS)-7-bromo-2,2-dimethyl-5-(3-quinolylamino)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] hydrogen sulfate CAS Name: sulfuric acid [(3aR,4R,5S,7aS)-7-bromo-2,2-dimethyl-5-(3-quinolinylamino)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] ester IUPAC Name: [(3aR,4R,5S,7aS)-7-bromo-2,2-dimethyl-5-(quinolin-3-ylamino)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] hydrogen sulfate Traditional Name: sulfuric acid [(3aR,4R,5S,7aS)-7-bromo-2,2-dimethyl-5-(3-quinolylamino)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] ester Formula: C18H19BrN2O6S MolecularWeight: 471.32226

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Descriptors Computed from Structure

Canonical SMILES:

CC1(OC2C(C(C=C(C2O1)Br)NC3=CC4=CC=CC=C4N=C3)OS(=O)(=O)O)C

Isomeric SMILES

CC1(O[C@H]2[C@@H]([C@H](C=C([C@H]2O1)Br)NC3=CC4=CC=CC=C4N=C3)OS(=O)(=O)O)C

InChI

InChI=1S/C18H19BrN2O6S/c1-18(2)25-15-12(19)8-14(16(17(15)26-18)27-28(22,23)24)21-11-7-10-5-3-4-6-13(10)20-9-11/h3-9,14-17,21H,1-2H3,(H,22,23,24)/t14-,15+,16+,17+/m0/s1