methyl (1S,4aS,5S,6R,7R,7aR)-1-[5-(hydroxymethyl)-2,3,4-tris(oxidanyl)cyclohexyl]oxy-7-methyl-5-oxidanyl-6-(phenylcarbonyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate; methyl (1S,4aS,5S,6R,7R,7aR)-1-[5-(hydroxymethyl)-2,3,4-tris(oxidanyl)cyclohexyl]oxy-7-methyl-5-oxidanyl-6-[(E)-3-phenylprop-2-enoyl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

Systemtic Name: methyl (1S,4aS,5S,6R,7R,7aR)-1-[5-(hydroxymethyl)-2,3,4-tris(oxidanyl)cyclohexyl]oxy-7-methyl-5-oxidanyl-6-(phenylcarbonyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate; methyl (1S,4aS,5S,6R,7R,7aR)-1-[5-(hydroxymethyl)-2,3,4-tris(oxidanyl)cyclohexyl]oxy-7-methyl-5-oxidanyl-6-[(E)-3-phenylprop-2-enoyl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate Openeye Name: methyl (1S,4aS,5S,6R,7R,7aR)-6-benzoyloxy-5-hydroxy-7-methyl-1-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexoxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate; methyl (1S,4aS,5S,6R,7R,7aR)-5-hydroxy-7-methyl-6-[(E)-3-phenylprop-2-enoyl]oxy-1-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexoxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate CAS Name: (1S,4aS,5S,6R,7R,7aR)-6-benzoyloxy-5-hydroxy-7-methyl-1-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester; (1S,4aS,5S,6R,7R,7aR)-5-hydroxy-7-methyl-6-[(E)-1-oxo-3-phenylprop-2-enoxy]-1-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester IUPAC Name: methyl (1S,4aS,5S,6R,7R,7aR)-6-benzoyloxy-5-hydroxy-7-methyl-1-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate; methyl (1S,4aS,5S,6R,7R,7aR)-5-hydroxy-7-methyl-6-[(E)-3-phenylprop-2-enoyl]oxy-1-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate Traditional Name: (1S,4aS,5S,6R,7R,7aR)-6-benzoyloxy-5-hydroxy-7-methyl-1-(2,3,4-trihydroxy-5-methylol-cyclohexoxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester; (1S,4aS,5S,6R,7R,7aR)-5-hydroxy-7-methyl-6-[(E)-3-phenylacryloyl]oxy-1-(2,3,4-trihydroxy-5-methylol-cyclohexoxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester Formula: C52H66O22 MolecularWeight: 1043.06724

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Descriptors Computed from Structure

Canonical SMILES:

CC1C2C(C(C1OC(=O)C=CC3=CC=CC=C3)O)C(=COC2OC4CC(C(C(C4O)O)O)CO)C(=O)OC.CC1C2C(C(C1OC(=O)C3=CC=CC=C3)O)C(=COC2OC4CC(C(C(C4O)O)O)CO)C(=O)OC

Isomeric SMILES

C[C@@H]1[C@@H]2[C@H]([C@@H]([C@@H]1OC(=O)/C=C/C3=CC=CC=C3)O)C(=CO[C@H]2OC4CC(C(C(C4O)O)O)CO)C(=O)OC.C[C@@H]1[C@@H]2[C@H]([C@@H]([C@@H]1OC(=O)C3=CC=CC=C3)O)C(=CO[C@H]2OC4CC(C(C(C4O)O)O)CO)C(=O)OC

InChI

InChI=1S/C27H34O11.C25H32O11/c1-13-19-20(23(32)25(13)38-18(29)9-8-14-6-4-3-5-7-14)16(26(34)35-2)12-36-27(19)37-17-10-15(11-28)21(30)24(33)22(17)31;1-11-16-17(20(29)22(11)36-23(31)12-6-4-3-5-7-12)14(24(32)33-2)10-34-25(16)35-15-8-13(9-26)18(27)21(30)19(15)28/h3-9,12-13,15,17,19-25,27-28,30-33H,10-11H2,1-2H3;3-7,10-11,13,15-22,25-30H,8-9H2,1-2H3/b9-8+;/t13-,15?,17?,19-,20-,21?,22?,23+,24?,25-,27+;11-,13?,15?,16-,17-,18?,19?,20+,21?,22-,25+/m11/s1