(2S,3S,4R,5R,6R)-6-[[(4aR,6bS,7R,14aR)-4,4,6a,6b,8a,11,11,14b-octamethyl-7-oxidanyl-8-oxidanylidene-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

Systemtic Name: (2S,3S,4R,5R,6R)-6-[[(4aR,6bS,7R,14aR)-4,4,6a,6b,8a,11,11,14b-octamethyl-7-oxidanyl-8-oxidanylidene-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid Openeye Name: (2S,3S,4R,5R,6R)-6-[[(4aR,6bS,7R,14aR)-7-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid CAS Name: (2S,3S,4R,5R,6R)-6-[[(4aR,6bS,7R,14aR)-7-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid IUPAC Name: (2S,3S,4R,5R,6R)-6-[[(4aR,6bS,7R,14aR)-7-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid Traditional Name: (2S,3S,4R,5R,6R)-6-[[(4aR,6bS,7R,14aR)-7-hydroxy-8-keto-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid Formula: C36H56O9 MolecularWeight: 632.82444

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2=O)O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C

Isomeric SMILES

C[C@@]12[C@H](C(=O)C3(CCC(CC3C1=CC[C@H]4C2(CC[C@@H]5C4(CCC(C5(C)C)O[C@H]6[C@@H]([C@@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)C)(C)C)C)O

InChI

InChI=1S/C36H56O9/c1-31(2)15-16-33(5)19(17-31)18-9-10-21-34(6)13-12-22(44-30-25(39)23(37)24(38)26(45-30)29(42)43)32(3,4)20(34)11-14-35(21,7)36(18,8)28(41)27(33)40/h9,19-26,28,30,37-39,41H,10-17H2,1-8H3,(H,42,43)/t19?,20-,21+,22?,23+,24-,25+,26-,28-,30+,33?,34?,35?,36-/m0/s1