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

PubChem CID: 162928672

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Topological Polar Surface Area 99.4
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 41.0
Isotope Atom Count 0.0
Molecular Complexity 962.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 14.0
Iupac Name (2R,3R,4S,5S,6R)-2-[[(3S,8R,9R,10R,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 7.0
Molecular Formula C35H58O6
Prediction Swissadme 0.0
Inchi Key VWDLOXMZIGUBKM-IBPJKQSTSA-N
Fcsp3 0.8857142857142857
Logs -4.664
Rotatable Bond Count 8.0
Logd 5.429
Compound Name (2R,3R,4S,5S,6R)-2-[[(3S,8R,9R,10R,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 574.423
Formal Charge 0.0
Monoisotopic Mass 574.423
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 574.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 14.0
Total Bond Stereocenter Count 1.0
Esol -7.2608266000000015
Inchi InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-10,20-22,24-33,36-39H,7,11-19H2,1-6H3/t21-,22-,24+,25-,26-,27-,28-,29-,30-,31+,32-,33-,34+,35-/m1/s1
Smiles CC[C@H](C=C[C@@H](C)[C@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Callitriche Stagnalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Croton Discolor (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Eclipta Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Fragaria Chiloensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Millettia Auriculata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Pteris Glauca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Rhizomnium Pseudopunctatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Ruscus Hypoglossum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Salix Babylonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Scrophularia Glabrata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Toxicodendron Radicans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Vernonanthura Discolor (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Wrightia Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients
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