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

PubChem CID: 11400369

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Prediction Swissadme 0.0
Topological Polar Surface Area 295.0
Hydrogen Bond Donor Count 11.0
Inchi Key HVDALZNSCWBZAF-MHDGNEQOSA-N
Fcsp3 0.9361702127659576
Rotatable Bond Count 10.0
Heavy Atom Count 65.0
Compound Name (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 928.503
Formal Charge 0.0
Monoisotopic Mass 928.503
Isotope Atom Count 0.0
Molecular Complexity 1770.0
Hydrogen Bond Acceptor Count 18.0
Molecular Weight 929.1
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 23.0
Iupac Name (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Total Atom Stereocenter Count 23.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -5.916963400000004
Inchi InChI=1S/C47H76O18/c1-42(2)13-15-47(41(58)59)16-14-45(5)22(23(47)17-42)7-8-28-43(3)11-10-29(44(4,21-50)27(43)9-12-46(28,45)6)63-38-34(56)36(24(51)20-60-38)64-40-35(57)37(31(53)26(19-49)62-40)65-39-33(55)32(54)30(52)25(18-48)61-39/h7,23-40,48-57H,8-21H2,1-6H3,(H,58,59)/t23-,24-,25+,26+,27+,28+,29-,30+,31+,32-,33+,34+,35+,36-,37-,38-,39-,40-,43-,44-,45+,46+,47-/m0/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)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O
Xlogp 1.6
Defined Bond Stereocenter Count 0.0
Molecular Formula C47H76O18

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