(2S,4aR,6aR,6aR,6bR,10S,12aR,14aR)-10-[(2R,3R,4S,5S,6S)-6-carboxy-4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-3-[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-2-yl]oxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-2,4a-dicarboxylic acid

Systemtic Name: (2S,4aR,6aR,6aR,6bR,10S,12aR,14aR)-10-[(2R,3R,4S,5S,6S)-6-carboxy-4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-3-[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-2-yl]oxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-2,4a-dicarboxylic acid Openeye Name: (2S,4aR,6aR,6aR,6bR,10S,12aR,14aR)-10-[(2R,3R,4S,5S,6S)-6-carboxy-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-2,4a-dicarboxylic acid CAS Name: (2S,4aR,6aR,6aR,6bR,10S,12aR,14aR)-10-[[(2R,3R,4S,5S,6S)-6-carboxy-5-hydroxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3-[[(2S,3R,4S,5R)-3,4,5-trihydroxy-2-oxanyl]oxy]-2-oxanyl]oxy]-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-2,4a-dicarboxylic acid IUPAC Name: (2S,4aR,6aR,6aR,6bR,10S,12aR,14aR)-10-[(2R,3R,4S,5S,6S)-6-carboxy-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-2,4a-dicarboxylic acid Traditional Name: (2S,4aR,6aR,6aR,6bR,10S,12aR,14aR)-10-[(2R,3R,4S,5S,6S)-6-carboxy-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,6a,6b,9,12a-pentamethyl-9-methylol-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-2,4a-dicarboxylic acid Formula: C47H74O21 MolecularWeight: 975.07786

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CCC2(CCC3(C(C2C1)CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)C)C(=O)O)C(=O)O

Isomeric SMILES

C[C@@]1(CC[C@@]2(CC[C@@]3([C@@H](C2C1)CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)CO)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]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C)C)C(=O)O)C(=O)O

InChI

InChI=1S/C47H74O21/c1-42(40(59)60)12-14-47(41(61)62)15-13-45(4)20(21(47)16-42)6-7-25-43(2)10-9-26(44(3,19-49)24(43)8-11-46(25,45)5)65-39-35(68-37-30(54)27(51)22(50)18-63-37)33(32(56)34(67-39)36(57)58)66-38-31(55)29(53)28(52)23(17-48)64-38/h20-35,37-39,48-56H,6-19H2,1-5H3,(H,57,58)(H,59,60)(H,61,62)/t20-,21?,22-,23-,24?,25-,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,37+,38+,39-,42+,43+,44?,45-,46-,47+/m1/s1