disodium 3-[(3aR,4R,5R,7aS)-7-bromanyl-2,2-dimethyl-4-sulfonatooxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]indole-1-sulfonate

Systemtic Name: disodium 3-[(3aR,4R,5R,7aS)-7-bromanyl-2,2-dimethyl-4-sulfonatooxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]indole-1-sulfonate Openeye Name: disodium 3-[(3aR,4R,5R,7aS)-7-bromo-2,2-dimethyl-4-sulfonatooxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]indole-1-sulfonate CAS Name: disodium 3-[(3aR,4R,5R,7aS)-7-bromo-2,2-dimethyl-4-sulfonatooxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-1-indolesulfonate IUPAC Name: disodium 3-[(3aR,4R,5R,7aS)-7-bromo-2,2-dimethyl-4-sulfonatooxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]indole-1-sulfonate Traditional Name: disodium 3-[(3aR,4R,5R,7aS)-7-bromo-2,2-dimethyl-4-sulfato-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]indole-1-sulfonate Formula: C17H16BrNNa2O9S2 MolecularWeight: 568.32378

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1(OC2C(C(C=C(C2O1)Br)C3=CN(C4=CC=CC=C43)S(=O)(=O)[O-])OS(=O)(=O)[O-])C.[Na+].[Na+]

Isomeric SMILES

CC1(O[C@H]2[C@@H]([C@H](C=C([C@H]2O1)Br)C3=CN(C4=CC=CC=C43)S(=O)(=O)[O-])OS(=O)(=O)[O-])C.[Na+].[Na+]

InChI

InChI=1S/C17H18BrNO9S2.2Na/c1-17(2)26-15-12(18)7-10(14(16(15)27-17)28-30(23,24)25)11-8-19(29(20,21)22)13-6-4-3-5-9(11)13;;/h3-8,10,14-16H,1-2H3,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2/t10-,14-,15-,16+;;/m1../s1