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Fruf(b2-1)[Fruf(b2-6)]Fruf(b2-1)Fruf(b2-1)[Fruf(b2-6)]Fruf(b2-1)Fruf(b2-1)[Fruf(?2-6)]Fruf(b2-1)Fruf(b2-1)[Fruf(b2-6)]Fruf(b2-1)Fruf(b2-1)[Fruf(b2-6)]Fruf(b2-1)Fruf(b2-1)[Fruf(b2-6)]Fruf(b2-1)Fruf(b2-1b)Glc

PubChem CID: 46879700

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Compound Synonyms CHEMBL1076278
Topological Polar Surface Area 1610.0
Hydrogen Bond Donor Count 62.0
Heavy Atom Count 221.0
Isotope Atom Count 0.0
Molecular Complexity 6690.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 80.0
Iupac Name (2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2,5-bis[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-[[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(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 -37.0
Molecular Formula C120H202O101
Prediction Swissadme 0.0
Inchi Key XKCZHURKXGJJJQ-RSVVMQTASA-N
Fcsp3 1.0
Logs 1.647
Rotatable Bond Count 77.0
Logd -9.429
Compound Name Fruf(b2-1)[Fruf(b2-6)]Fruf(b2-1)Fruf(b2-1)[Fruf(b2-6)]Fruf(b2-1)Fruf(b2-1)[Fruf(?2-6)]Fruf(b2-1)Fruf(b2-1)[Fruf(b2-6)]Fruf(b2-1)Fruf(b2-1)[Fruf(b2-6)]Fruf(b2-1)Fruf(b2-1)[Fruf(b2-6)]Fruf(b2-1)Fruf(b2-1b)Glc
Prediction Hob Swissadme 0.0
Exact Mass 3260.07
Formal Charge 0.0
Monoisotopic Mass 3259.07
Hydrogen Bond Acceptor Count 101.0
Molecular Weight 3260.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 81.0
Total Bond Stereocenter Count 0.0
Esol 8.360023000000105
Inchi InChI=1S/C120H202O101/c121-1-40-60(142)80(162)81(163)101(201-40)221-120(100(182)73(155)53(14-134)214-120)39-200-119(99(181)79(161)59(220-119)20-188-107(26-140)87(169)66(148)46(7-127)207-107)38-194-113(93(175)72(154)52(13-133)213-113)33-199-118(98(180)78(160)58(219-118)19-187-106(25-139)86(168)65(147)45(6-126)206-106)37-193-112(92(174)71(153)51(12-132)212-112)32-198-117(97(179)77(159)57(218-117)18-186-105(24-138)85(167)64(146)44(5-125)205-105)36-192-111(91(173)70(152)50(11-131)211-111)31-197-116(96(178)76(158)56(217-116)17-185-104(23-137)84(166)63(145)43(4-124)204-104)35-191-110(90(172)69(151)49(10-130)210-110)30-196-115(95(177)75(157)55(216-115)16-184-103(22-136)83(165)62(144)42(3-123)203-103)34-190-109(89(171)68(150)48(9-129)209-109)29-195-114(28-189-108(27-141)88(170)67(149)47(8-128)208-108)94(176)74(156)54(215-114)15-183-102(21-135)82(164)61(143)41(2-122)202-102/h40-101,121-182H,1-39H2/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,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+/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[C@]7([C@H]([C@@H]([C@H](O7)CO)O)O)CO)O)O)CO[C@]8([C@H]([C@@H]([C@H](O8)CO)O)O)CO[C@]9([C@H]([C@@H]([C@H](O9)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)COC1([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[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[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)O)O)O)O
Nring 20.0
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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