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(3S,5S,9S,10S,13R,14R,17R)-10,13-dimethyl-17-[(E,2S,5R)-5-methylhept-3-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

PubChem CID: 162940406

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Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 28.0
Isotope Atom Count 0.0
Molecular Complexity 632.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (3S,5S,9S,10S,13R,14R,17R)-10,13-dimethyl-17-[(E,2S,5R)-5-methylhept-3-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Prediction Hob 1.0
Xlogp 7.5
Molecular Formula C27H44O
Prediction Swissadme 0.0
Inchi Key YMAJXDYECRDBBA-YYBKSCRFSA-N
Fcsp3 0.8518518518518519
Logs -3.588
Rotatable Bond Count 4.0
Logd 0.978
Compound Name (3S,5S,9S,10S,13R,14R,17R)-10,13-dimethyl-17-[(E,2S,5R)-5-methylhept-3-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Prediction Hob Swissadme 0.0
Exact Mass 384.339
Formal Charge 0.0
Monoisotopic Mass 384.339
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 384.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 1.0
Esol -6.6921176
Inchi InChI=1S/C27H44O/c1-6-18(2)7-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7-8,10,18-21,23-25,28H,6,9,11-17H2,1-5H3/b8-7+/t18-,19+,20+,21+,23-,24+,25-,26+,27-/m1/s1
Smiles CC[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C
Nring 7.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Achillea Leptophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Alibertia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Dioscorea Futschauensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Dorstenia Barnimiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Oxybasis Urbica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Rubia Ustulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Sedum Forsterianum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Uvaria Mocoli (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Verbascum Georgicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Viguiera Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Zieria Chevalieri (Plant) Rel Props:Source_db:cmaup_ingredients
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