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(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aS,9S,12aS,14aR,14bR)-8-acetyloxy-9-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

PubChem CID: 11355302

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Topological Polar Surface Area 400.0
Hydrogen Bond Donor Count 14.0
Heavy Atom Count 81.0
Isotope Atom Count 0.0
Molecular Complexity 2290.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 30.0
Iupac Name (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aS,9S,12aS,14aR,14bR)-8-acetyloxy-9-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Prediction Hob 0.0
Xlogp 0.7
Molecular Formula C56H90O25
Prediction Swissadme 0.0
Inchi Key UFGDSAMBCUDNSI-DXNSWVCISA-N
Fcsp3 0.9285714285714286
Logs -2.76
Rotatable Bond Count 14.0
Logd 1.136
Compound Name (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aS,9S,12aS,14aR,14bR)-8-acetyloxy-9-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 1162.58
Formal Charge 0.0
Monoisotopic Mass 1162.58
Hydrogen Bond Acceptor Count 25.0
Molecular Weight 1163.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 30.0
Total Bond Stereocenter Count 0.0
Esol -6.594728199999998
Inchi InChI=1S/C56H90O25/c1-22-33(62)36(65)39(68)47(73-22)80-44-38(67)35(64)27(20-58)76-49(44)78-42-41(70)43(46(71)72)79-50(45(42)81-48-40(69)37(66)34(63)26(19-57)75-48)77-31-13-14-53(7)28(52(31,5)6)12-15-54(8)29(53)11-10-24-25-16-51(3,4)17-30(61)56(25,21-59)32(74-23(2)60)18-55(24,54)9/h10,22,25-45,47-50,57-59,61-70H,11-21H2,1-9H3,(H,71,72)/t22-,25-,26+,27+,28-,29+,30-,31-,32+,33-,34+,35-,36+,37-,38-,39+,40+,41-,42-,43-,44+,45+,47-,48-,49-,50+,53-,54+,55+,56+/m0/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]2O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H](C5(C)C)CC[C@@]7([C@@H]6CC=C8[C@]7(C[C@H]([C@@]9([C@H]8CC(C[C@@H]9O)(C)C)CO)OC(=O)C)C)C)C)C(=O)O)O)CO)O)O)O)O)O
Nring 9.0
Defined Bond Stereocenter Count 0.0

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