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

PubChem CID: 21576238

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Topological Polar Surface Area 388.0
Hydrogen Bond Donor Count 13.0
Heavy Atom Count 78.0
Isotope Atom Count 0.0
Molecular Complexity 2230.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 27.0
Iupac Name (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
Prediction Hob 0.0
Xlogp 1.3
Molecular Formula C54H86O24
Prediction Swissadme 0.0
Inchi Key QFMNMKMDSUMRLZ-FISRWMIVSA-N
Fcsp3 0.9074074074074074
Logs -2.802
Rotatable Bond Count 15.0
Logd 1.173
Compound Name (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 1118.55
Formal Charge 0.0
Monoisotopic Mass 1118.55
Hydrogen Bond Acceptor Count 24.0
Molecular Weight 1119.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 27.0
Total Bond Stereocenter Count 0.0
Esol -6.6209996000000055
Inchi InChI=1S/C54H86O24/c1-21(2)45(70)78-42-43(71-22(3)58)54(20-57)24(17-49(42,4)5)23-11-12-28-51(8)15-14-29(50(6,7)27(51)13-16-52(28,9)53(23,10)40(66)41(54)67)74-48-39(77-47-35(64)33(62)31(60)26(19-56)73-47)37(36(65)38(76-48)44(68)69)75-46-34(63)32(61)30(59)25(18-55)72-46/h11,21,24-43,46-48,55-57,59-67H,12-20H2,1-10H3,(H,68,69)/t24-,25+,26+,27-,28+,29-,30+,31+,32-,33-,34+,35+,36-,37-,38-,39+,40-,41+,42-,43-,46-,47-,48+,51-,52+,53-,54-/m0/s1
Smiles CC(C)C(=O)O[C@H]1[C@@H]([C@]2([C@@H](CC1(C)C)C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3([C@H]([C@H]2O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)CO)OC(=O)C
Nring 8.0
Defined Bond Stereocenter Count 0.0

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