(2S)-2-[[(Z)-[(3aR,9S,9aR,10R,11aS)-10-acetyloxy-9-(methoxymethyl)-9a,11a-dimethyl-5-oxidanyl-1,4,7-tris(oxidanylidene)-2,3,3a,9,10,11-hexahydroindeno[4,5-h]isochromen-6-ylidene]methyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Systemtic Name: (2S)-2-[[(Z)-[(3aR,9S,9aR,10R,11aS)-10-acetyloxy-9-(methoxymethyl)-9a,11a-dimethyl-5-oxidanyl-1,4,7-tris(oxidanylidene)-2,3,3a,9,10,11-hexahydroindeno[4,5-h]isochromen-6-ylidene]methyl]amino]-3-(4-hydroxyphenyl)propanoic acid Openeye Name: (2S)-2-[[(Z)-[(3aR,9S,9aR,10R,11aS)-10-acetoxy-5-hydroxy-9-(methoxymethyl)-9a,11a-dimethyl-1,4,7-trioxo-2,3,3a,9,10,11-hexahydroindeno[4,5-h]isochromen-6-ylidene]methyl]amino]-3-(4-hydroxyphenyl)propanoic acid CAS Name: (2S)-2-[[(Z)-[(3aR,9S,9aR,10R,11aS)-10-acetyloxy-5-hydroxy-9-(methoxymethyl)-9a,11a-dimethyl-1,4,7-trioxo-2,3,3a,9,10,11-hexahydroindeno[4,5-h][2]benzopyran-6-ylidene]methyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name: (2S)-2-[[(Z)-[(3aR,9S,9aR,10R,11aS)-10-acetyloxy-5-hydroxy-9-(methoxymethyl)-9a,11a-dimethyl-1,4,7-trioxo-2,3,3a,9,10,11-hexahydroindeno[4,5-h]isochromen-6-ylidene]methyl]amino]-3-(4-hydroxyphenyl)propanoic acid Traditional Name: (2S)-2-[[(Z)-[(3aR,9S,9aR,10R,11aS)-10-acetoxy-5-hydroxy-1,4,7-triketo-9-(methoxymethyl)-9a,11a-dimethyl-2,3,3a,9,10,11-hexahydroinden[4,5-h]isochromen-6-ylidene]methyl]amino]-3-(4-hydroxyphenyl)propionic acid Formula: C32H35NO11 MolecularWeight: 609.6204

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1CC2(C(CCC2=O)C3=C1C4(C(OC(=O)C(=CNC(CC5=CC=C(C=C5)O)C(=O)O)C4=C(C3=O)O)COC)C)C

Isomeric SMILES

CC(=O)O[C@@H]1C[C@]2([C@@H](CCC2=O)C3=C1[C@]4([C@H](OC(=O)/C(=C\N[C@@H](CC5=CC=C(C=C5)O)C(=O)O)/C4=C(C3=O)O)COC)C)C

InChI

InChI=1S/C32H35NO11/c1-15(34)43-21-12-31(2)19(9-10-22(31)36)24-26(21)32(3)23(14-42-4)44-30(41)18(25(32)28(38)27(24)37)13-33-20(29(39)40)11-16-5-7-17(35)8-6-16/h5-8,13,19-21,23,33,35,38H,9-12,14H2,1-4H3,(H,39,40)/b18-13-/t19-,20-,21+,23+,31-,32-/m0/s1