[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-6-methyl-3,5-bis(oxidanyl)-4-[(2S,3R,4R,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Systemtic Name: [(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-6-methyl-3,5-bis(oxidanyl)-4-[(2S,3R,4R,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate Openeye Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CAS Name: (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[[(2S,3R,4S,5S)-3-[[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[[(2S,3R,4R,5R)-3,4,5-trihydroxy-2-oxanyl]oxy]-2-oxanyl]oxy]-4,5-dihydroxy-2-oxanyl]oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl] ester IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate Traditional Name: (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-9-methylol-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester Formula: C52H84O21 MolecularWeight: 1045.21076

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)O)O)OC9C(C(C(CO9)O)O)O)O

Isomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)O)O)O[C@H]9[C@@H]([C@@H]([C@@H](CO9)O)O)O)O

InChI

InChI=1S/C52H84O21/c1-23-32(57)40(71-42-37(62)33(58)26(55)20-66-42)39(64)44(68-23)72-41-34(59)27(56)21-67-45(41)70-31-11-12-48(4)29(49(31,5)22-54)10-13-51(7)30(48)9-8-24-25-18-47(2,3)14-16-52(25,17-15-50(24,51)6)46(65)73-43-38(63)36(61)35(60)28(19-53)69-43/h8,23,25-45,53-64H,9-22H2,1-7H3/t23-,25-,26+,27-,28+,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,48-,49-,50+,51+,52-/m0/s1