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(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,15S,16R,18R)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 46883018

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Compound Synonyms CHEMBL1078708
Prediction Swissadme 0.0
Topological Polar Surface Area 475.0
Hydrogen Bond Donor Count 18.0
Inchi Key WBKJUFCLVYOVCK-VFUFRIAMSA-N
Fcsp3 1.0
Rotatable Bond Count 20.0
Heavy Atom Count 88.0
Compound Name (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,15S,16R,18R)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1274.61
Formal Charge 0.0
Monoisotopic Mass 1274.61
Isotope Atom Count 0.0
Molecular Complexity 2250.0
Hydrogen Bond Acceptor Count 30.0
Molecular Weight 1275.4
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 38.0
Iupac Name (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,15S,16R,18R)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Total Atom Stereocenter Count 38.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -3.901130400000004
Inchi InChI=1S/C58H98O30/c1-21(19-78-51-46(74)42(70)39(67)34(85-51)20-79-52-45(73)40(68)36(64)30(15-59)81-52)8-11-58(77-5)22(2)35-29(88-58)13-26-24-7-6-23-12-28(27(63)14-57(23,4)25(24)9-10-56(26,35)3)80-53-48(76)44(72)49(33(18-62)84-53)86-55-50(43(71)38(66)32(17-61)83-55)87-54-47(75)41(69)37(65)31(16-60)82-54/h21-55,59-76H,6-20H2,1-5H3/t21-,22+,23-,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-,52-,53-,54+,55+,56+,57+,58-/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(C[C@@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[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)CO)O)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)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)OC
Xlogp -4.0
Defined Bond Stereocenter Count 0.0
Molecular Formula C58H98O30

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