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(2R,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 162860657

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Topological Polar Surface Area 99.4
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 42.0
Isotope Atom Count 0.0
Molecular Complexity 1080.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 13.0
Iupac Name (2R,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 7.6
Molecular Formula C36H60O6
Prediction Swissadme 0.0
Inchi Key QRLHWWUHORPIKJ-JLKACYAUSA-N
Fcsp3 0.9444444444444444
Logs -5.229
Rotatable Bond Count 3.0
Logd 5.176
Compound Name (2R,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 588.439
Formal Charge 0.0
Monoisotopic Mass 588.439
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 588.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 0.0
Esol -8.055794000000002
Inchi InChI=1S/C36H60O6/c1-31(2)15-16-33(5)17-18-35(7)21(22(33)19-31)9-10-25-34(6)13-12-26(32(3,4)24(34)11-14-36(25,35)8)42-30-29(40)28(39)27(38)23(20-37)41-30/h9,22-30,37-40H,10-20H2,1-8H3/t22-,23+,24-,25+,26-,27+,28-,29+,30-,33+,34-,35+,36+/m0/s1
Smiles C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)[C@@H]1CC(CC2)(C)C)C
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Pruinosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Cycas Beddomei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Iodes Cirrhosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Lespedeza Davidii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Syzygium Samarangense (Plant) Rel Props:Source_db:cmaup_ingredients
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