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

Systemtic Name: (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5S,6S)-2-[[(3S,4S,6aR,8aS,11S,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-carboxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid Openeye Name: (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5S,6S)-2-[[(3S,4S,6aR,8aS,11S,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid CAS Name: (2S,3S,4R,5R,6R)-6-[[(2R,3R,4R,5S,6S)-2-[[(3S,4S,6aR,8aS,11S,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid IUPAC Name: (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5S,6S)-2-[[(3S,4S,6aR,8aS,11S,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid Traditional Name: (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5S,6S)-2-[[(3S,4S,6aR,8aS,11S,14bR)-11-carboxy-4,6a,6b,8a,11,14b-hexamethyl-4-methylol-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid Formula: C42H64O16 MolecularWeight: 824.94796

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Descriptors Computed from Structure

Canonical SMILES:

CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)(C)C(=O)O

Isomeric SMILES

C[C@]12CC[C@](CC1C3=CCC4[C@]5(CC[C@@H]([C@](C5CC[C@]4(C3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O

InChI

InChI=1S/C42H64O16/c1-37-13-14-38(2,36(53)54)17-20(37)19-7-8-22-39(3)11-10-23(40(4,18-43)21(39)9-12-42(22,6)41(19,5)16-15-37)55-35-31(27(47)26(46)30(57-35)33(51)52)58-34-28(48)24(44)25(45)29(56-34)32(49)50/h7,20-31,34-35,43-48H,8-18H2,1-6H3,(H,49,50)(H,51,52)(H,53,54)/t20?,21?,22?,23-,24+,25-,26-,27+,28+,29-,30-,31+,34-,35+,37+,38-,39-,40+,41?,42+/m0/s1