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(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

PubChem CID: 163013982

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Prediction Swissadme 0.0
Topological Polar Surface Area 307.0
Hydrogen Bond Donor Count 12.0
Inchi Key XDJRIVOSNYPOEY-HDTVSMPGSA-N
Fcsp3 1.0
Rotatable Bond Count 13.0
Heavy Atom Count 64.0
Compound Name (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 920.498
Formal Charge 0.0
Monoisotopic Mass 920.498
Isotope Atom Count 0.0
Molecular Complexity 1560.0
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 921.1
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 27.0
Iupac Name (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
Total Atom Stereocenter Count 27.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -4.793520800000007
Inchi InChI=1S/C45H76O19/c1-19(17-58-40-37(54)34(51)31(48)27(15-46)61-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)60-42-39(56)36(53)33(50)29(63-42)18-59-41-38(55)35(52)32(49)28(16-47)62-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41-,42-,43+,44+,45-/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[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
Xlogp 0.2
Defined Bond Stereocenter Count 0.0
Molecular Formula C45H76O19

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