3-[(3aR,4R,5R,7aS)-7-bromanyl-2,2-dimethyl-4-sulfooxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]indole-1-sulfonic acid

Systemtic Name: 3-[(3aR,4R,5R,7aS)-7-bromanyl-2,2-dimethyl-4-sulfooxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]indole-1-sulfonic acid Openeye Name: 3-[(3aR,4R,5R,7aS)-7-bromo-2,2-dimethyl-4-sulfooxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]indole-1-sulfonic acid CAS Name: 3-[(3aR,4R,5R,7aS)-7-bromo-2,2-dimethyl-4-sulfooxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]-1-indolesulfonic acid IUPAC Name: 3-[(3aR,4R,5R,7aS)-7-bromo-2,2-dimethyl-4-sulfooxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]indole-1-sulfonic acid Traditional Name: 3-[(3aR,4R,5R,7aS)-7-bromo-2,2-dimethyl-4-sulfoxy-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]indole-1-sulfonic acid Formula: C17H18BrNO9S2 MolecularWeight: 524.36012

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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

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

InChI

InChI=1S/C17H18BrNO9S2/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)/t10-,14-,15-,16+/m1/s1