(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR)-1,2,6a,6b,9,9,12a-heptamethyl-10-[2-(trimethylazaniumyl)ethanoyloxy]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

Systemtic Name: (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR)-1,2,6a,6b,9,9,12a-heptamethyl-10-[2-(trimethylazaniumyl)ethanoyloxy]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate Openeye Name: (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR)-1,2,6a,6b,9,9,12a-heptamethyl-10-[2-(trimethylammonio)acetyl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate CAS Name: (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR)-1,2,6a,6b,9,9,12a-heptamethyl-10-[1-oxo-2-(trimethylammonio)ethoxy]-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate IUPAC Name: (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR)-1,2,6a,6b,9,9,12a-heptamethyl-10-[2-(trimethylazaniumyl)acetyl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate Traditional Name: (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR)-1,2,6a,6b,9,9,12a-heptamethyl-10-[2-(trimethylammonio)acetyl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate Formula: C35H57NO4 MolecularWeight: 555.83138

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C[N+](C)(C)C)C)C)C2C1C)C)C(=O)[O-]

Isomeric SMILES

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C[N+](C)(C)C)C)C)C2[C@H]1C)C)C(=O)[O-]

InChI

InChI=1S/C35H57NO4/c1-22-13-18-35(30(38)39)20-19-33(6)24(29(35)23(22)2)11-12-26-32(5)16-15-27(40-28(37)21-36(8,9)10)31(3,4)25(32)14-17-34(26,33)7/h11,22-23,25-27,29H,12-21H2,1-10H3/t22-,23+,25+,26-,27+,29?,32+,33-,34-,35+/m1/s1