This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

(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

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Prediction Swissadme 0.0
Topological Polar Surface Area 304.0
Hydrogen Bond Donor Count 11.0
Inchi Key JSOGLQJHKPIPTN-RBOLEDTDSA-N
Fcsp3 0.9333333333333332
Rotatable Bond Count 13.0
Heavy Atom Count 64.0
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
Monoisotopic Mass 916.467
Isotope Atom Count 0.0
Molecular Complexity 1670.0
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 917.0
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
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
Total Atom Stereocenter Count 25.0
Total Bond Stereocenter Count 0.0
Prediction Hob 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
Xlogp -0.7
Defined Bond Stereocenter Count 0.0
Molecular Formula C45H72O19

  • 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
Back to Browse   Back to Home