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

PubChem CID: 44233678

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Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 42.0
Isotope Atom Count 0.0
Molecular Complexity 1070.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name [(3S,5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (2E,4E)-deca-2,4-dienoate
Prediction Hob 0.0
Xlogp 13.3
Molecular Formula C40H64O2
Prediction Swissadme 0.0
Inchi Key LVAWHVQSZABIAT-GIIREKLGSA-N
Fcsp3 0.775
Logs -7.654
Rotatable Bond Count 12.0
Logd 7.137
Compound Name [(3S,5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (2E,4E)-deca-2,4-dienoate
Prediction Hob Swissadme 0.0
Exact Mass 576.491
Formal Charge 0.0
Monoisotopic Mass 576.491
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 576.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 2.0
Esol -11.010390000000003
Inchi InChI=1S/C40H64O2/c1-10-11-12-13-14-15-16-20-36(41)42-35-25-26-38(7)32-24-28-39(8)31(30(4)19-17-18-29(2)3)23-27-40(39,9)33(32)21-22-34(38)37(35,5)6/h14-16,18,20-21,30-32,34-35H,10-13,17,19,22-28H2,1-9H3/b15-14+,20-16+/t30-,31-,32-,34-,35-,38+,39-,40+/m0/s1
Smiles CCCCC/C=C/C=C/C(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@@H](CC[C@@]4(C3=CC[C@H]2C1(C)C)C)[C@@H](C)CCC=C(C)C)C)C
Nring 4.0
Defined Bond Stereocenter Count 2.0

  • 1. Outgoing r'ship FOUND_IN to/from Astragalus Interpositus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Caesalpinia Pulcherrima (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Dryopteris Sacrosancta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Eleusine Indica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Heimia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Lemna Trisulca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Microlepia Speluncae (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Narcissus Asturiensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Rubus Koehneanus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Scutellaria Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Tripteris Vaillantii (Plant) Rel Props:Source_db:cmaup_ingredients
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