Representations & DB's id
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| ChEBI: |
None
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| ChEMBL: |
CHEMBL500731
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| PubChem: |
44566567
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IUPAC:
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(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-10-[(Z)-but-2-enoyl]oxy-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
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Standard InChI:
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InChI=1S/C58H88O27/c1-9-10-34(65)81-47-46(73)58(23-78-24(2)61)26(17-53(47,3)4)25-11-12-31-54(5)15-14-33(55(6,22-60)30(54)13-16-56(31,7)57(25,8)18-32(58)64)80-52-45(85-50-40(71)38(69)37(68)29(19-59)79-50)42(41(72)43(83-52)48(74)75)82-51-44(36(67)28(63)21-77-51)84-49-39(70)35(66)27(62)20-76-49/h9-11,22,26-33,35-47,49-52,59,62-64,66-73H,12-21,23H2,1-8H3,(H,74,75)/b10-9-/t26-,27+,28-,29+,30?,31+,32+,33-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,49-,50-,51-,52+,54-,55-,56+,57+,58-/m0/s1
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Standard InChI Key:
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ULCAETSBOZKEPM-WUXQPFAESA-N
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SMILES:
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C/C=CC(=O)O[C@H]1[C@H](O)[C@]2(COC(=O)C)[C@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CCC3[C@]4(C)CC[C@@H]([C@@]3(C)C=O)O[C@@H]3O[C@H](C(=O)O)[C@H]([C@@H]([C@H]3O[C@@H]3O[C@H](CO)[C@@H]([C@@H]([C@H]3O)O)O)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)O)[C@@H]2CC1(C)C)C |
