(1R,3aS,3bS,5aR,7R,9aR,9bS,11aR)-6,6,9a,11a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-7-(phenylmethyl)-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-6-ium chloride hydrate

Systemtic Name: (1R,3aS,3bS,5aR,7R,9aR,9bS,11aR)-6,6,9a,11a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-7-(phenylmethyl)-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-6-ium chloride hydrate Openeye Name: (1R,3aS,3bS,5aR,7R,9aR,9bS,11aR)-7-benzyl-1-[(1R)-1,5-dimethylhexyl]-6,6,9a,11a-tetramethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-6-ium chloride hydrate CAS Name: (1R,3aS,3bS,5aR,7R,9aR,9bS,11aR)-6,6,9a,11a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-7-(phenylmethyl)-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-6-ium chloride hydrate IUPAC Name: (1R,3aS,3bS,5aR,7R,9aR,9bS,11aR)-7-benzyl-6,6,9a,11a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-6-ium chloride hydrate Traditional Name: (1R,3aS,3bS,5aR,7R,9aR,9bS,11aR)-7-benzyl-1-[(1R)-1,5-dimethylhexyl]-6,6,9a,11a-tetramethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-6-ium chloride hydrate Formula: C35H60ClNO MolecularWeight: 546.31

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC([N+]4(C)C)CC5=CC=CC=C5)C)C.O.[Cl-]

Isomeric SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H]([N+]4(C)C)CC5=CC=CC=C5)C)C.O.[Cl-]

InChI

InChI=1S/C35H58N.ClH.H2O/c1-25(2)12-11-13-26(3)30-17-18-31-29-16-19-33-35(5,32(29)21-23-34(30,31)4)22-20-28(36(33,6)7)24-27-14-9-8-10-15-27;;/h8-10,14-15,25-26,28-33H,11-13,16-24H2,1-7H3;1H;1H2/q+1;;/p-1/t26-,28-,29+,30-,31+,32+,33-,34-,35-;;/m1../s1