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(2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-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-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid

PubChem CID: 132525245

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Compound Synonyms CHEMBL3976276
Topological Polar Surface Area 436.0
Hydrogen Bond Donor Count 14.0
Heavy Atom Count 89.0
Isotope Atom Count 0.0
Molecular Complexity 2580.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 33.0
Iupac Name (2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-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-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
Prediction Hob 0.0
Xlogp -1.8
Molecular Formula C61H96O28
Prediction Swissadme 0.0
Inchi Key PNKHQRRXEPJXCE-KQBVFJNUSA-N
Fcsp3 0.918032786885246
Logs -2.889
Rotatable Bond Count 16.0
Logd 1.01
Compound Name (2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-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-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 1276.61
Formal Charge 0.0
Monoisotopic Mass 1276.61
Hydrogen Bond Acceptor Count 28.0
Molecular Weight 1277.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 33.0
Total Bond Stereocenter Count 0.0
Esol -5.557348200000001
Inchi InChI=1S/C61H96O28/c1-24-35(64)39(68)43(72)50(82-24)87-47-31(23-79-26(3)62)85-49(46(75)42(47)71)81-22-30-38(67)41(70)45(74)52(84-30)89-55(78)61-18-16-57(6,54(76)77)20-28(61)27-10-11-33-58(7)14-13-34(56(4,5)32(58)12-15-60(33,9)59(27,8)17-19-61)86-53-48(37(66)29(63)21-80-53)88-51-44(73)40(69)36(65)25(2)83-51/h10,24-25,28-53,63-75H,11-23H2,1-9H3,(H,76,77)/t24-,25-,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-,57+,58-,59+,60+,61-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@@](C[C@H]4C6=CC[C@@H]7[C@]8(CC[C@@H](C([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)(C)C(=O)O)O)O)O)COC(=O)C)O)O)O
Nring 10.0
Defined Bond Stereocenter Count 0.0

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