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(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R,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-3,4-dihydroxyoxane-2-carboxylic acid

PubChem CID: 101675599

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Topological Polar Surface Area 529.0
Hydrogen Bond Donor Count 19.0
Heavy Atom Count 99.0
Isotope Atom Count 0.0
Molecular Complexity 2820.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 40.0
Iupac Name (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R,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-3,4-dihydroxyoxane-2-carboxylic acid
Prediction Hob 0.0
Xlogp -2.8
Molecular Formula C66H106O33
Prediction Swissadme 0.0
Inchi Key NLIWGNYNSMLCGV-SDJYETCISA-N
Fcsp3 0.9393939393939394
Logs -2.286
Rotatable Bond Count 18.0
Logd 0.855
Compound Name (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R,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-3,4-dihydroxyoxane-2-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 1426.66
Formal Charge 0.0
Monoisotopic Mass 1426.66
Hydrogen Bond Acceptor Count 33.0
Molecular Weight 1427.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 40.0
Total Bond Stereocenter Count 0.0
Esol -5.745054200000009
Inchi InChI=1S/C66H106O33/c1-23-11-16-66(61(87)99-58-48(83)41(76)38(73)30(93-58)22-88-55-49(84)45(80)50(29(21-69)92-55)95-56-46(81)39(74)35(70)25(3)89-56)18-17-64(7)26(34(66)24(23)2)9-10-32-63(6)14-13-33(62(4,5)31(63)12-15-65(32,64)8)94-60-53(44(79)43(78)51(96-60)54(85)86)98-59-52(42(77)37(72)28(20-68)91-59)97-57-47(82)40(75)36(71)27(19-67)90-57/h9,23-25,27-53,55-60,67-84H,10-22H2,1-8H3,(H,85,86)/t23-,24+,25+,27-,28-,29-,30-,31+,32-,33+,34+,35+,36-,37+,38-,39-,40+,41+,42+,43+,44+,45-,46-,47-,48-,49-,50-,51+,52-,53-,55-,56+,57+,58+,59+,60-,63+,64-,65-,66+/m1/s1
Smiles C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)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)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)O)O
Nring 11.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Diospyros Dendo (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Diphylleia Grayi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Ilex Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Narcissus Tazetta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Primula Veris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Solanum Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients
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