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Fruf(b2-1)Fruf(b2-1)[Fruf(b2-6)]Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)[Fruf(b2-6)]Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)[Fruf(b2-6)]Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)[Fruf(b2-6)]Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)[Fruf(b2-6)]Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)[Fruf(b2-6)]Fruf(b2-1)Fruf(b2-1b)Glc

PubChem CID: 46879701

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Compound Synonyms CHEMBL1076288
Topological Polar Surface Area 2090.0
Hydrogen Bond Donor Count 80.0
Heavy Atom Count 287.0
Isotope Atom Count 0.0
Molecular Complexity 9080.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 105.0
Iupac Name (2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-[[(2R,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -48.1
Molecular Formula C156H262O131
Prediction Swissadme 0.0
Inchi Key CGGUNRZNZWOPPC-WSTSOOPPSA-N
Fcsp3 1.0
Logs 2.716
Rotatable Bond Count 101.0
Logd -12.163
Compound Name Fruf(b2-1)Fruf(b2-1)[Fruf(b2-6)]Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)[Fruf(b2-6)]Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)[Fruf(b2-6)]Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)[Fruf(b2-6)]Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)[Fruf(b2-6)]Fruf(b2-1)Fruf(b2-1)Fruf(b2-1)[Fruf(b2-6)]Fruf(b2-1)Fruf(b2-1b)Glc
Prediction Hob Swissadme 0.0
Exact Mass 4232.39
Formal Charge 0.0
Monoisotopic Mass 4231.38
Hydrogen Bond Acceptor Count 131.0
Molecular Weight 4233.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 105.0
Total Bond Stereocenter Count 0.0
Esol 10.873877800000209
Inchi InChI=1S/C156H262O131/c157-1-52-78(184)104(210)105(211)131(261-52)287-156(130(236)97(203)71(20-176)280-156)51-260-155(129(235)103(209)77(286-155)26-242-137(32-182)111(217)84(190)58(7-163)267-137)50-254-144(118(224)91(197)65(14-170)274-144)39-248-149(123(229)96(202)70(19-175)279-149)44-259-154(128(234)102(208)76(285-154)25-241-136(31-181)110(216)83(189)57(6-162)266-136)49-253-143(117(223)90(196)64(13-169)273-143)38-247-148(122(228)95(201)69(18-174)278-148)43-258-153(127(233)101(207)75(284-153)24-240-135(30-180)109(215)82(188)56(5-161)265-135)48-252-142(116(222)89(195)63(12-168)272-142)37-246-147(121(227)94(200)68(17-173)277-147)42-257-152(126(232)100(206)74(283-152)23-239-134(29-179)108(214)81(187)55(4-160)264-134)47-251-141(115(221)88(194)62(11-167)271-141)36-245-146(120(226)93(199)67(16-172)276-146)41-256-151(125(231)99(205)73(282-151)22-238-133(28-178)107(213)80(186)54(3-159)263-133)46-250-140(114(220)87(193)61(10-166)270-140)35-244-145(119(225)92(198)66(15-171)275-145)40-255-150(124(230)98(204)72(281-150)21-237-132(27-177)106(212)79(185)53(2-158)262-132)45-249-139(113(219)86(192)60(9-165)269-139)34-243-138(33-183)112(218)85(191)59(8-164)268-138/h52-131,157-236H,1-51H2/t52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104+,105-,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156+/m1/s1
Smiles C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO[C@]3([C@H]([C@@H]([C@H](O3)CO[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)CO[C@]5([C@H]([C@@H]([C@H](O5)CO)O)O)CO[C@]6([C@H]([C@@H]([C@H](O6)CO)O)O)CO[C@]7([C@H]([C@@H]([C@H](O7)CO[C@]8([C@H]([C@@H]([C@H](O8)CO)O)O)CO)O)O)CO[C@]9([C@H]([C@@H]([C@H](O9)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO)O)O)O)O
Nring 26.0
Defined Bond Stereocenter Count 0.0

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