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

PubChem CID: 162900957

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Prediction Swissadme 0.0
Topological Polar Surface Area 366.0
Hydrogen Bond Donor Count 14.0
Inchi Key XDFBPKPZMGDOHF-VGARLCSFSA-N
Fcsp3 0.9607843137254902
Rotatable Bond Count 15.0
Heavy Atom Count 74.0
Compound Name (2R,3R,4R,5R,6S)-2-[(2R)-4-[(1S,2S,4S,6S,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1064.54
Formal Charge 0.0
Monoisotopic Mass 1064.54
Isotope Atom Count 0.0
Molecular Complexity 1920.0
Hydrogen Bond Acceptor Count 23.0
Molecular Weight 1065.2
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 31.0
Iupac Name (2R,3R,4R,5R,6S)-2-[(2R)-4-[(1S,2S,4S,6S,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol
Total Atom Stereocenter Count 31.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -4.698302000000005
Inchi InChI=1S/C51H84O23/c1-20(19-66-45-39(61)37(59)33(55)22(3)67-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-47-41(63)43(35(57)30(17-53)70-47)73-48-42(64)44(36(58)31(18-54)71-48)72-46-40(62)38(60)34(56)29(16-52)69-46/h6,20-22,24-48,52-65H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36-,37-,38+,39-,40-,41-,42-,43+,44+,45-,46+,47-,48+,49+,50+,51+/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(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)O[C@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O
Xlogp -1.2
Defined Bond Stereocenter Count 0.0
Molecular Formula C51H84O23

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