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Con-5-enin-12-ol, 3-(dimethylamino)-, 4-methyl-3-pentenoate (ester), (3beta,12beta)-

PubChem CID: 11225162

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Compound Synonyms 561-21-7, ((1R,2S,5S,6S,9S,10R,12S,13R,16S)-16-(dimethylamino)-6,7,13-trimethyl-7-azapentacyclo(10.8.0.02,9.05,9.013,18)icos-18-en-10-yl) 4-methylpent-3-enoate, [(1R,2S,5S,6S,9S,10R,12S,13R,16S)-16-(dimethylamino)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-3-enoate, CHEMBL364090, DTXSID601137410, Con-5-enin-12-ol, 3-(dimethylamino)-, 4-methyl-3-pentenoate (ester), (3beta,12beta)-, Con-5-enin-12-ol, 3-(dimethylamino)-, 4-methyl-3-pentenoate (ester), (3I(2),12I(2))-
Topological Polar Surface Area 32.8
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 873.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name [(1R,2S,5S,6S,9S,10R,12S,13R,16S)-16-(dimethylamino)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-3-enoate
Prediction Hob 0.0
Xlogp 5.9
Molecular Formula C30H48N2O2
Prediction Swissadme 0.0
Inchi Key WGJLLAVOYXFCTC-BMSXNQCFSA-N
Fcsp3 0.8333333333333334
Logs -5.196
Rotatable Bond Count 5.0
Logd 4.472
Compound Name Con-5-enin-12-ol, 3-(dimethylamino)-, 4-methyl-3-pentenoate (ester), (3beta,12beta)-
Prediction Hob Swissadme 0.0
Exact Mass 468.372
Formal Charge 0.0
Monoisotopic Mass 468.372
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 468.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -6.114201200000002
Inchi InChI=1S/C30H48N2O2/c1-19(2)8-13-28(33)34-27-17-26-23(25-12-11-24-20(3)32(7)18-30(24,25)27)10-9-21-16-22(31(5)6)14-15-29(21,26)4/h8-9,20,22-27H,10-18H2,1-7H3/t20-,22-,23-,24+,25-,26-,27+,29-,30+/m0/s1
Smiles C[C@H]1[C@H]2CC[C@@H]3[C@]2(CN1C)[C@@H](C[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)N(C)C)C)OC(=O)CC=C(C)C
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Alpinia Formosana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Anisocycla Grandidieri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Asparagus Setaceus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Bambusa Tulda (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Bidens Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Croton Balsamifer (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Diplospora Dubia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Elsholtzia Stauntonii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Flindersia Australis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Funtumia Elastica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Haemanthus Tigrinus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Heliotropium Angiospermum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Holarrhena Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Leucas Volkensii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Mentha Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Papaver Hybrid (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Pinus Bungeana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Piper Hostmannianum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Prostanthera Prunelloides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Protea Compacta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Rubus Moluccanus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Typhonium Flagelliforme (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Vincetoxicum Stauntonii (Plant) Rel Props:Source_db:cmaup_ingredients
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