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(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2R,3S,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

PubChem CID: 163068246

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Topological Polar Surface Area 495.0
Hydrogen Bond Donor Count 16.0
Heavy Atom Count 102.0
Isotope Atom Count 0.0
Molecular Complexity 2980.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 34.0
Iupac Name (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2R,3S,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
Prediction Hob 0.0
Xlogp -0.7
Molecular Formula C70H104O32
Prediction Swissadme 0.0
Inchi Key MNXFXXWQAAMVMW-KHINCDFWSA-N
Fcsp3 0.8142857142857143
Logs -2.641
Rotatable Bond Count 21.0
Logd 0.805
Compound Name (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2R,3S,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 1456.65
Formal Charge 0.0
Monoisotopic Mass 1456.65
Hydrogen Bond Acceptor Count 32.0
Molecular Weight 1457.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 34.0
Total Bond Stereocenter Count 1.0
Esol -7.0871634117647115
Inchi InChI=1S/C70H104O32/c1-29-54(99-58-49(82)45(78)39(27-92-58)97-60-50(83)46(79)43(76)37(25-71)95-60)48(81)52(85)59(93-29)100-56-53(86)55(98-42(75)15-11-31-10-13-35(90-8)36(22-31)91-9)30(2)94-62(56)102-64(89)69-19-18-65(3,4)23-33(69)32-12-14-40-66(5)24-34(74)57(101-61-51(84)47(80)44(77)38(26-72)96-61)68(7,63(87)88)41(66)16-17-67(40,6)70(32,28-73)21-20-69/h10-13,15,22,29-30,33-34,37-41,43-62,71-74,76-86H,14,16-21,23-28H2,1-9H3,(H,87,88)/b15-11+/t29-,30+,33+,34+,37-,38-,39-,40-,41-,43+,44-,45+,46+,47+,48-,49-,50-,51-,52+,53-,54-,55-,56+,57+,58+,59-,60+,61+,62-,66-,67-,68+,69+,70+/m1/s1
Smiles C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@@H]([C@@H](O[C@@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)CO)C)OC(=O)/C=C/C9=CC(=C(C=C9)OC)OC)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O
Nring 11.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Sargentodoxa Cuneata (Plant) Rel Props:Source_db:cmaup_ingredients
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