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

PubChem CID: 91746593

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Compound Synonyms .alpha.-Spinasterol, JZVFJDZBLUFKCA-FIGATGOISA-N
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 30.0
Isotope Atom Count 0.0
Molecular Complexity 674.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name (3S,5S,9R,10S,13R,14R)-17-[(Z,2R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Nih Violation False
Prediction Hob 1.0
Xlogp 8.3
Is Pains False
Molecular Formula C29H48O
Prediction Swissadme 0.0
Inchi Key JZVFJDZBLUFKCA-FIGATGOISA-N
Fcsp3 0.8620689655172413
Rotatable Bond Count 5.0
Compound Name (3S,5S,9R,10S,13R,14R)-17-[(Z,2R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-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 412.371
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 412.371
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 412.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 1.0
Esol -7.297752400000001
Inchi InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8-/t20-,21?,22+,23+,25?,26+,27+,28+,29-/m1/s1
Smiles CCC(/C=C\[C@@H](C)C1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Achyranthes Bidentata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Achyranthes Fauriei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Achyranthes Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Gypsophila Oldhamiana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Prunella Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Psammosilene Tunicoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Stellaria Dichotoma (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Trichosanthes Bracteata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Trichosanthes Rosthornii (Plant) Rel Props:Source_db:cmaup_ingredients
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