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

PubChem CID: 162913170

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Topological Polar Surface Area 545.0
Hydrogen Bond Donor Count 21.0
Heavy Atom Count 97.0
Isotope Atom Count 0.0
Molecular Complexity 2540.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 43.0
Iupac Name (2R,3R,4R,5R,6S)-2-[(2R)-4-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(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-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -5.1
Molecular Formula C63H106O34
Prediction Swissadme 0.0
Inchi Key UPUQRAUDGWDEBV-RLTHMCHLSA-N
Fcsp3 1.0
Logs -2.263
Rotatable Bond Count 21.0
Logd -0.149
Compound Name (2R,3R,4R,5R,6S)-2-[(2R)-4-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(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-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1406.66
Formal Charge 0.0
Monoisotopic Mass 1406.66
Hydrogen Bond Acceptor Count 34.0
Molecular Weight 1407.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 43.0
Total Bond Stereocenter Count 0.0
Esol -3.9738434000000096
Inchi InChI=1S/C63H106O34/c1-21(20-85-55-46(79)42(75)37(70)23(3)86-55)8-11-63(84)22(2)36-30(97-63)13-27-25-7-6-24-12-29(28(69)14-62(24,5)26(25)9-10-61(27,36)4)87-56-49(82)45(78)51(35(19-68)92-56)93-60-54(53(41(74)34(18-67)91-60)95-58-48(81)44(77)39(72)32(16-65)89-58)96-59-50(83)52(40(73)33(17-66)90-59)94-57-47(80)43(76)38(71)31(15-64)88-57/h21-60,64-84H,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+,59+,60+,61+,62+,63+/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[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)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)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)C)O)O)O)O
Nring 11.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Aniba Megaphylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Berberis Integerrima (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Elephantopus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Herbertus Sakuraii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Isoplexis Sceptrum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Libocedrus Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Loranthus Parasiticus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Sarcocephalus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients
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