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

PubChem CID: 101720806

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Prediction Swissadme 0.0
Topological Polar Surface Area 354.0
Hydrogen Bond Donor Count 13.0
Inchi Key BDGLUHGYWIYURN-XNGILAANSA-N
Fcsp3 0.9433962264150944
Rotatable Bond Count 11.0
Heavy Atom Count 75.0
Compound Name (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 1074.56
Formal Charge 0.0
Monoisotopic Mass 1074.56
Isotope Atom Count 0.0
Molecular Complexity 2080.0
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 1075.2
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 29.0
Iupac Name (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Total Atom Stereocenter Count 29.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -5.856143800000006
Inchi InChI=1S/C53H86O22/c1-22-11-16-53(47(65)66)18-17-50(6)24(42(53)52(22,8)67)9-10-29-49(5)14-13-30(48(3,4)28(49)12-15-51(29,50)7)72-45-41(75-43-37(63)34(60)31(57)23(2)69-43)39(25(56)21-68-45)73-46-40(36(62)33(59)27(20-55)71-46)74-44-38(64)35(61)32(58)26(19-54)70-44/h9,22-23,25-46,54-64,67H,10-21H2,1-8H3,(H,65,66)/t22-,23+,25+,26-,27-,28+,29-,30+,31+,32-,33-,34-,35+,36+,37-,38-,39+,40-,41-,42-,43+,44+,45+,46+,49+,50-,51-,52-,53+/m1/s1
Smiles C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)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)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
Xlogp 0.1
Defined Bond Stereocenter Count 0.0
Molecular Formula C53H86O22

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