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[(1S,2R,3R,4R,5S,6S,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

PubChem CID: 101600179

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Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 113.0
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13)C1CCCCC1
Np Classifier Class Terpenoid alkaloids
Deep Smiles COC[C@@]CC[C@@H][C@@][C@@H]6[C@@H]OC))[C@@H][C@H]5NC%11)CC))))[C@@][C@@H][C@H]7C[C@@][C@@H]5OC=O)cccccc6)))))))))[C@H]C7)OC)))O)))))OC=O)C))))))))OC
Heavy Atom Count 44.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)C1CCCCC1
Classyfire Subclass Diterpenoids
Isotope Atom Count 0.0
Molecular Complexity 1150.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 13.0
Iupac Name [(1S,2R,3R,4R,5S,6S,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.2
Gsk 4 400 Rule False
Molecular Formula C34H47NO9
Scaffold Graph Node Bond Level O=C(OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6)c1ccccc1
Prediction Swissadme 0.0
Inchi Key SENAVQJHBYGFIW-QXJVXYSCSA-N
Silicos It Class Moderately soluble
Fcsp3 0.7647058823529411
Rotatable Bond Count 11.0
Synonyms chasmaconitine
Esol Class Moderately soluble
Functional Groups CC(=O)OC, CN(C)C, CO, COC, cC(=O)OC
Compound Name [(1S,2R,3R,4R,5S,6S,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Prediction Hob Swissadme 0.0
Exact Mass 613.325
Formal Charge 0.0
Monoisotopic Mass 613.325
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 613.7
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.425046690909092
Inchi InChI=1S/C34H47NO9/c1-7-35-17-31(18-39-3)14-13-22(40-4)34-21-15-32(38)23(41-5)16-33(44-19(2)36,25(28(34)35)26(42-6)27(31)34)24(21)29(32)43-30(37)20-11-9-8-10-12-20/h8-12,21-29,38H,7,13-18H2,1-6H3/t21-,22+,23+,24-,25+,26+,27-,28-,29-,31+,32+,33-,34+/m1/s1
Smiles CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=CC=C7)O)OC)OC(=O)C)OC)OC)COC
Np Classifier Biosynthetic Pathway Alkaloids, Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Pseudoalkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Achillea Millefolium (Plant) Rel Props:Reference:ISBN:9788185042053
  • 2. Outgoing r'ship FOUND_IN to/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Aconitum Chasmanthum (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172360481
  • 4. Outgoing r'ship FOUND_IN to/from Aconitum Ferox (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/5037482
  • 5. Outgoing r'ship FOUND_IN to/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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