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(2S,4R,4aS,6S,7S,8aS)-6,7-dihydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-5-methylhexan-2-yl]cyclopentyl]-4,8a-bis(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one

PubChem CID: 163056248

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Topological Polar Surface Area 118.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 667.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (2S,4R,4aS,6S,7S,8aS)-6,7-dihydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-5-methylhexan-2-yl]cyclopentyl]-4,8a-bis(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
Prediction Hob 0.0
Xlogp 3.8
Molecular Formula C27H48O6
Prediction Swissadme 0.0
Inchi Key VMZVTDDPYWDWGH-FPLHPTTLSA-N
Fcsp3 0.9629629629629628
Logs -6.006
Rotatable Bond Count 9.0
Logd 4.874
Compound Name (2S,4R,4aS,6S,7S,8aS)-6,7-dihydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-5-methylhexan-2-yl]cyclopentyl]-4,8a-bis(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
Prediction Hob Swissadme 0.0
Exact Mass 468.345
Formal Charge 0.0
Monoisotopic Mass 468.345
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 468.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -4.5331850000000005
Inchi InChI=1S/C27H48O6/c1-16(2)5-6-17(3)20-7-8-21(26(20,4)9-10-28)19-11-18(14-29)22-12-23(31)24(32)13-27(22,15-30)25(19)33/h16-24,28-32H,5-15H2,1-4H3/t17-,18+,19+,20-,21+,22+,23+,24+,26-,27-/m1/s1
Smiles C[C@H](CCC(C)C)[C@H]1CC[C@H]([C@]1(C)CCO)[C@@H]2C[C@H]([C@@H]3C[C@@H]([C@H](C[C@@]3(C2=O)CO)O)O)CO
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 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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