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(1S,2R,4R,8R,9S,12S,13S,16S,18S)-16-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,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]icos-6-en-19-one

PubChem CID: 163028367

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Topological Polar Surface Area 304.0
Hydrogen Bond Donor Count 11.0
Heavy Atom Count 64.0
Isotope Atom Count 0.0
Molecular Complexity 1670.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 25.0
Iupac Name (1S,2R,4R,8R,9S,12S,13S,16S,18S)-16-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,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]icos-6-en-19-one
Nih Violation True
Prediction Hob 0.0
Xlogp -0.7
Is Pains False
Molecular Formula C45H72O19
Prediction Swissadme 0.0
Inchi Key JSOGLQJHKPIPTN-RBOLEDTDSA-N
Fcsp3 0.9333333333333332
Rotatable Bond Count 13.0
Compound Name (1S,2R,4R,8R,9S,12S,13S,16S,18S)-16-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,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]icos-6-en-19-one
Prediction Hob Swissadme 0.0
Exact Mass 916.467
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 916.467
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 917.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 25.0
Total Bond Stereocenter Count 0.0
Esol -4.233022400000005
Inchi InChI=1S/C45H72O19/c1-18(17-58-41-38(56)35(53)32(50)28(14-46)61-41)5-6-26-19(2)31-27(60-26)13-23-21-12-25(49)24-11-20(7-9-44(24,3)22(21)8-10-45(23,31)4)59-43-40(37(55)34(52)30(16-48)63-43)64-42-39(57)36(54)33(51)29(15-47)62-42/h18,20-24,27-43,46-48,50-57H,5-17H2,1-4H3/t18-,20+,21+,22+,23-,24-,27-,28+,29+,30+,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43+,44+,45+/m1/s1
Smiles CC1=C(O[C@H]2[C@@H]1[C@]3(CC[C@H]4[C@@H]([C@H]3C2)CC(=O)[C@@H]5[C@]4(CC[C@@H](C5)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O)C)C)CC[C@@H](C)CO[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O
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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