(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,9S,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-9-oxidanyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-bis(oxidanyl)-4-[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxane-2-carboxylic acid

Systemtic Name: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,9S,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-9-oxidanyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-bis(oxidanyl)-4-[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxane-2-carboxylic acid Openeye Name: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,9S,12aS,14aR,14bR)-8a-carboxy-9-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid CAS Name: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,9S,12aS,14aR,14bR)-8a-carboxy-9-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxy-2-oxanyl]oxy]-2-oxanecarboxylic acid IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,9S,12aS,14aR,14bR)-8a-carboxy-9-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid Traditional Name: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,9S,12aS,14aR,14bR)-8a-carboxy-9-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid Formula: C41H64O14 MolecularWeight: 780.93846

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C(=O)O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)C

Isomeric SMILES

C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@@H]5O)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O

InChI

InChI=1S/C41H64O14/c1-36(2)16-20-19-8-9-23-38(5)12-11-25(37(3,4)22(38)10-13-40(23,7)39(19,6)14-15-41(20,35(50)51)24(43)17-36)53-34-29(47)30(28(46)31(55-34)32(48)49)54-33-27(45)26(44)21(42)18-52-33/h8,20-31,33-34,42-47H,9-18H2,1-7H3,(H,48,49)(H,50,51)/t20-,21+,22-,23+,24-,25-,26-,27+,28-,29+,30-,31-,33-,34+,38-,39+,40+,41-/m0/s1