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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
Topological Polar Surface Area 475.0
Hydrogen Bond Donor Count 18.0
Heavy Atom Count 88.0
Isotope Atom Count 0.0
Molecular Complexity 2250.0
Database Name cmaup_ingredients;pubchem
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
Nih Violation True
Prediction Hob 0.0
Xlogp -4.0
Is Pains False
Molecular Formula C58H98O30
Prediction Swissadme 0.0
Inchi Key WBKJUFCLVYOVCK-VFUFRIAMSA-N
Fcsp3 1.0
Rotatable Bond Count 20.0
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
Brenk Violation True
Monoisotopic Mass 1274.61
Hydrogen Bond Acceptor Count 30.0
Molecular Weight 1275.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 38.0
Total Bond Stereocenter Count 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
Defined Bond Stereocenter Count 0.0

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