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3-[(3S,4S,5R,8R,9R,10R,12S,13S,14R,15R)-12-hydroxy-4,9,10,13-tetramethyl-3-propan-2-yl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid

PubChem CID: 44179021

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Topological Polar Surface Area 57.5
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 802.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name 3-[(3S,4S,5R,8R,9R,10R,12S,13S,14R,15R)-12-hydroxy-4,9,10,13-tetramethyl-3-propan-2-yl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid
Prediction Hob 0.0
Xlogp 8.5
Molecular Formula C30H50O3
Prediction Swissadme 0.0
Inchi Key XBUQFYUMLKNVRE-YYROTYDYSA-N
Fcsp3 0.9
Logs -5.129
Rotatable Bond Count 5.0
Logd 5.239
Compound Name 3-[(3S,4S,5R,8R,9R,10R,12S,13S,14R,15R)-12-hydroxy-4,9,10,13-tetramethyl-3-propan-2-yl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid
Prediction Hob Swissadme 0.0
Exact Mass 458.376
Formal Charge 0.0
Monoisotopic Mass 458.376
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 458.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -7.690207400000002
Inchi InChI=1S/C30H50O3/c1-18(2)20-11-14-28(6)24(31)17-30(8)22(26(20)28)9-10-23-27(5,15-13-25(32)33)21(19(3)4)12-16-29(23,30)7/h19-24,26,31H,1,9-17H2,2-8H3,(H,32,33)/t20-,21-,22+,23+,24-,26+,27-,28+,29+,30+/m0/s1
Smiles CC(C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)O)CC[C@H]3[C@]2(C[C@@H]([C@@]4([C@@H]3[C@@H](CC4)C(=C)C)C)O)C)C
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Achillea Micrantha (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Bidens Cernua (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Citrus Hybr (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Crucianella Maritima (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Euphorbia Cheiradenia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Iris Pallida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Kadsura Heteroclita (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Maytenus Apurimacensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Pentzia Calva (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Plazia Daphnoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Solidago Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Symphonia Globulifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Tetracera Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients
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