(1S,4aR,6aR,6aR,6bR,8aR,10R,11R,12aR,14aR,14bR)-10-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxidanyl-4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid

Systemtic Name: (1S,4aR,6aR,6aR,6bR,8aR,10R,11R,12aR,14aR,14bR)-10-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxidanyl-4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid Openeye Name: (1S,4aR,6aR,6aR,6bR,8aR,10R,11R,12aR,14aR,14bR)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-11-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid CAS Name: (1S,4aR,6aR,6aR,6bR,8aR,10R,11R,12aR,14aR,14bR)-10-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-11-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid IUPAC Name: (1S,4aR,6aR,6aR,6bR,8aR,10R,11R,12aR,14aR,14bR)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid Traditional Name: (1S,4aR,6aR,6aR,6bR,8aR,10R,11R,12aR,14aR,14bR)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-11-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid Formula: C42H68O14 MolecularWeight: 796.98092

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Descriptors Computed from Structure

Canonical SMILES:

CC1C2C3CCC4C(C3(CCC2(CC=C1C)C(=O)O)C)(CCC5C4(CC(C(C5(C)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C

Isomeric SMILES

C[C@H]1[C@@H]2[C@H]3CC[C@H]4[C@]([C@@]3(CC[C@]2(CC=C1C)C(=O)O)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C

InChI

InChI=1S/C42H68O14/c1-19-10-13-42(37(51)52)15-14-40(6)21(27(42)20(19)2)8-9-26-39(5)16-22(45)34(38(3,4)25(39)11-12-41(26,40)7)56-36-33(31(49)29(47)24(18-44)54-36)55-35-32(50)30(48)28(46)23(17-43)53-35/h10,20-36,43-50H,8-9,11-18H2,1-7H3,(H,51,52)/t20-,21-,22-,23-,24-,25+,26-,27-,28-,29-,30+,31+,32-,33-,34+,35+,36+,39+,40-,41-,42+/m1/s1