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(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-14-hydroxy-6-methoxy-7,9,13-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

PubChem CID: 11468720

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Prediction Swissadme 0.0
Topological Polar Surface Area 296.0
Hydrogen Bond Donor Count 11.0
Inchi Key XGHOUJIJRQMORR-TWSVBXHESA-N
Fcsp3 0.9565217391304348
Rotatable Bond Count 13.0
Heavy Atom Count 65.0
Compound Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-14-hydroxy-6-methoxy-7,9,13-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 932.498
Formal Charge 0.0
Monoisotopic Mass 932.498
Isotope Atom Count 0.0
Molecular Complexity 1660.0
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 933.1
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 27.0
Iupac Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-14-hydroxy-6-methoxy-7,9,13-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Total Atom Stereocenter Count 27.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -4.735689000000004
Inchi InChI=1S/C46H76O19/c1-19(18-59-43-40(37(55)34(52)29(17-48)63-43)64-41-38(56)35(53)32(50)21(3)60-41)9-12-46(58-6)20(2)31-27(65-46)15-26-24-8-7-22-13-23(61-42-39(57)36(54)33(51)28(16-47)62-42)14-30(49)45(22,5)25(24)10-11-44(26,31)4/h7,19-21,23-43,47-57H,8-18H2,1-6H3/t19-,20+,21+,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33-,34-,35-,36+,37+,38-,39-,40-,41+,42-,43-,44+,45+,46-/m1/s1
Smiles C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[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)C)O)O)O)OC
Xlogp 0.0
Defined Bond Stereocenter Count 0.0
Molecular Formula C46H76O19

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