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(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-7-oxo-9-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4a,5,6,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(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-3,4-dihydroxyoxane-2-carboxylic acid

PubChem CID: 163001526

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Prediction Swissadme 0.0
Topological Polar Surface Area 371.0
Hydrogen Bond Donor Count 13.0
Inchi Key JBAKQRHHZYEMSD-DXGXIUOMSA-N
Fcsp3 0.925925925925926
Rotatable Bond Count 11.0
Heavy Atom Count 77.0
Compound Name (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-7-oxo-9-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4a,5,6,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(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-3,4-dihydroxyoxane-2-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 1102.56
Formal Charge 0.0
Monoisotopic Mass 1102.56
Isotope Atom Count 0.0
Molecular Complexity 2200.0
Hydrogen Bond Acceptor Count 23.0
Molecular Weight 1103.2
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 30.0
Iupac Name (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-7-oxo-9-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4a,5,6,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(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-3,4-dihydroxyoxane-2-carboxylic acid
Total Atom Stereocenter Count 30.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -5.840805800000007
Inchi InChI=1S/C54H86O23/c1-21-31(58)34(61)39(66)45(70-21)74-30-18-49(3,4)16-24-23-10-11-27-50(5)14-13-29(52(7,20-56)26(50)12-15-53(27,8)54(23,9)28(57)17-51(24,30)6)73-48-43(38(65)37(64)41(75-48)44(68)69)77-47-42(36(63)33(60)25(19-55)72-47)76-46-40(67)35(62)32(59)22(2)71-46/h10,21-22,24-27,29-43,45-48,55-56,58-67H,11-20H2,1-9H3,(H,68,69)/t21-,22-,24-,25+,26+,27+,29-,30+,31-,32-,33-,34+,35+,36-,37-,38-,39+,40+,41-,42+,43+,45-,46-,47-,48+,50-,51+,52+,53+,54-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2CC(C[C@@H]3[C@]2(CC(=O)[C@@]4(C3=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H]([C@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)C)(C)C)O)O)O
Xlogp -0.2
Defined Bond Stereocenter Count 0.0
Molecular Formula C54H86O23

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