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(2R,3R,4S,5S,6R)-2-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 162860843

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Topological Polar Surface Area 140.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 43.0
Isotope Atom Count 0.0
Molecular Complexity 947.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 16.0
Iupac Name (2R,3R,4S,5S,6R)-2-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 6.2
Molecular Formula C35H62O8
Prediction Swissadme 0.0
Inchi Key KGOXHMOIWNXGRZ-RSMRVGMWSA-N
Fcsp3 1.0
Logs -4.128
Rotatable Bond Count 9.0
Logd 5.107
Compound Name (2R,3R,4S,5S,6R)-2-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 610.444
Formal Charge 0.0
Monoisotopic Mass 610.444
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 610.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 16.0
Total Bond Stereocenter Count 0.0
Esol -6.914212600000003
Inchi InChI=1S/C35H62O8/c1-7-21(19(2)3)9-8-20(4)24-10-11-25-23-16-28(37)35(41)17-22(12-15-34(35,6)26(23)13-14-33(24,25)5)42-32-31(40)30(39)29(38)27(18-36)43-32/h19-32,36-41H,7-18H2,1-6H3/t20-,21-,22+,23+,24-,25+,26+,27-,28-,29-,30+,31-,32-,33-,34-,35+/m1/s1
Smiles CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)O)C)C(C)C
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Zuccarini (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Chamaecyparis Pisifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Hymenoxys Microcephala (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Saussurea Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Schefflera Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Tecoma Heptaphylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Tithonia Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients
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