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

PubChem CID: 101053003

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Prediction Swissadme 0.0
Topological Polar Surface Area 275.0
Hydrogen Bond Donor Count 10.0
Inchi Key XKCYGFOTBNKMOU-DLSXNZIGSA-N
Fcsp3 0.9375
Rotatable Bond Count 8.0
Heavy Atom Count 65.0
Compound Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 926.524
Formal Charge 0.0
Monoisotopic Mass 926.524
Isotope Atom Count 0.0
Molecular Complexity 1810.0
Hydrogen Bond Acceptor Count 17.0
Molecular Weight 927.1
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 23.0
Iupac Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-1,2,2,6a,6b,9,9,12a-octamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate
Total Atom Stereocenter Count 23.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -6.257237000000005
Inchi InChI=1S/C48H78O17/c1-22-29(51)32(54)34(56)38(61-22)64-36-30(52)24(50)21-60-40(36)63-28-13-14-44(6)26(43(28,4)5)12-15-46(8)27(44)11-10-23-37-47(9,59)42(2,3)16-18-48(37,19-17-45(23,46)7)41(58)65-39-35(57)33(55)31(53)25(20-49)62-39/h10,22,24-40,49-57,59H,11-21H2,1-9H3/t22-,24-,25+,26-,27+,28-,29-,30-,31+,32+,33-,34+,35+,36+,37+,38-,39-,40-,44-,45+,46+,47-,48-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6[C@](C(CC7)(C)C)(C)O)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)O)O)O)O
Xlogp 1.9
Defined Bond Stereocenter Count 0.0
Molecular Formula C48H78O17

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