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

PubChem CID: 163072849

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Topological Polar Surface Area 604.0
Hydrogen Bond Donor Count 23.0
Heavy Atom Count 106.0
Isotope Atom Count 0.0
Molecular Complexity 2810.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 47.0
Iupac Name (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-5-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-[[(1S,2R,4S,6S,7S,8R,9S,12R,13S,15S,16S,18R)-6,15-dihydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -7.7
Molecular Formula C68H114O38
Prediction Swissadme 0.0
Inchi Key LVZYIHOXBVDMJR-GQWQLFKHSA-N
Fcsp3 1.0
Logs -2.447
Rotatable Bond Count 23.0
Logd 0.253
Compound Name (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5R,6S)-5-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-[[(1S,2R,4S,6S,7S,8R,9S,12R,13S,15S,16S,18R)-6,15-dihydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1538.7
Formal Charge 0.0
Monoisotopic Mass 1538.7
Hydrogen Bond Acceptor Count 38.0
Molecular Weight 1539.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 47.0
Total Bond Stereocenter Count 0.0
Esol -3.0040564000000094
Inchi InChI=1S/C68H114O38/c1-22(19-92-59-49(85)44(80)41(77)33(15-69)97-59)8-11-68(91)23(2)38-32(106-68)13-28-26-7-6-25-12-31(29(73)14-67(25,5)27(26)9-10-66(28,38)4)96-65-58(105-62-51(87)43(79)39(75)24(3)95-62)54(90)56(36(18-72)100-65)103-64-53(89)47(83)57(37(101-64)21-94-60-50(86)45(81)42(78)34(16-70)98-60)104-63-52(88)46(82)55(35(17-71)99-63)102-61-48(84)40(76)30(74)20-93-61/h22-65,69-91H,6-21H2,1-5H3/t22-,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+,59+,60+,61-,62-,63-,64-,65+,66+,67+,68+/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[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O)O[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)CO)O[C@@H]2[C@H]([C@@H]([C@H](CO2)O)O)O)O)O)O)O)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)C)C)O[C@]1(CC[C@@H](C)CO[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)O
Nring 12.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Croton Megistocarpus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Geranium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Lagerstroemia Indica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Persea Kusanoi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Senecio Isatideus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:cmaup_ingredients
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