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[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aR,6aR,6bR,8aS,10S,12aS,14bR)-10-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

PubChem CID: 162986355

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Prediction Swissadme 0.0
Topological Polar Surface Area 275.0
Hydrogen Bond Donor Count 10.0
Inchi Key QZLPNDOKXHEYFW-CJKMKWEHSA-N
Fcsp3 0.9361702127659576
Rotatable Bond Count 9.0
Heavy Atom Count 64.0
Compound Name [(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aR,6aR,6bR,8aS,10S,12aS,14bR)-10-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 912.508
Formal Charge 0.0
Monoisotopic Mass 912.508
Isotope Atom Count 0.0
Molecular Complexity 1740.0
Hydrogen Bond Acceptor Count 17.0
Molecular Weight 913.1
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 22.0
Iupac Name [(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,6aR,6aR,6bR,8aS,10S,12aS,14bR)-10-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Total Atom Stereocenter Count 22.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -6.520069600000004
Inchi InChI=1S/C47H76O17/c1-42(2)14-16-47(41(58)64-39-36(57)33(54)31(52)25(19-48)60-39)17-15-45(6)22(23(47)18-42)8-9-28-44(5)12-11-29(43(3,4)27(44)10-13-46(28,45)7)62-40-37(34(55)32(53)26(20-49)61-40)63-38-35(56)30(51)24(50)21-59-38/h8,23-40,48-57H,9-21H2,1-7H3/t23-,24-,25-,26+,27-,28-,29+,30+,31-,32+,33-,34+,35+,36-,37-,38+,39+,40-,44-,45+,46-,47-/m1/s1
Smiles C[C@@]12CC[C@@H](C([C@H]1CC[C@@]3([C@@H]2CC=C4[C@@]3(CC[C@]5([C@@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)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](CO8)O)O)O
Xlogp 2.6
Defined Bond Stereocenter Count 0.0
Molecular Formula C47H76O17

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