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(17S)-7,8-Didehydro-4,5alpha-epoxy-17-methylmorphinan-3,6alpha-diol 17-oxide

PubChem CID: 5362459

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Compound Synonyms Morphine N-oxide, MORPHINE-N-OXIDE, 639-46-3, Genomorphine, Genomorphin, Morphine oxide, DEA No. 9307, EINECS 211-355-8, 9E77NL2Y9I, MORPHINE, N-OXIDE, IDS-NM-012, DTXSID301018237, Morphinan-3,6-alpha-diol, 7,8-didehydro-4,5-alpha-epoxy-17-methyl-, 17-oxide, Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5-alpha,6-alpha)-, 17-oxide, MORPHINE SULFATE IMPURITY F [EP IMPURITY], (17S)-7,8-DIDEHYDRO-4,5.ALPHA.-EPOXY-17-METHYLMORPHINAN-3,6.ALPHA.-DIOL 17-OXIDE, Morphine N-Oxide (100?g/ml in Methanol), MORPHINE SULFATE IMPURITY F (EP IMPURITY), UNII-9E77NL2Y9I, (S)-2-[4-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-propanoic Acid Methyl Ester, , SCHEMBL619646, CHEBI:7002, AMAPEXTUMXQULJ-APQDOHRLSA-N, DTXCID301476471, (4R,4aR,7S,7aR,12bS)-3-methyl-3-oxido-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro(3,2-e)isoquinoline-3-ium-7,9-diol, (4R,4aR,7S,7aR,12bS)-3-methyl-3-oxido-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-ium-7,9-diol, Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl- (5.alpha.,6.alpha.)-, 17-oxide, NS00042110, Q6913407, MORPHINE HYDROCHLORIDE IMPURITY F [EP IMPURITY], (5?,6?)-7,8-Didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol 17-Oxide, , (17S)-7,8-Didehydro-4,5alpha-epoxy-17-methylmorphinan-3,6alpha-diol 17-oxide, MORPHINAN-3,6-DIOL, 7,8-DIDEHYDRO-4,5-EPOXY-17-METHYL-(5ALPHA,6ALPHA)-, 17-OXIDE, (17S)-7,8-Didehydro-4,5alpha-epoxy-17-methylmorphinan-3,6alpha-diol 17-Oxide (Morphine N-Oxide), MORPHINAN-3,6-DIOL, 7,8-DIDEHYDRO-4,5-EPOXY-17-METHYL-(5.ALPHA.,6.ALPHA.)-, 17-OXIDE, Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-, (5-alpha,6-alpha)-, 17-oxide (9CI)
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 67.8
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CC2CC3CCCC45C(CCCC34)CC(C1)C25
Np Classifier Class Morphinan alkaloids, Isoquinoline alkaloids
Deep Smiles O[C@H]C=C[C@@H][C@][C@H]6Occ5cC[C@H]9[N+]CC%11))[O-])C))))ccc6O
Heavy Atom Count 22.0
Classyfire Class Morphinans
Scaffold Graph Node Level C1CC2CC3NCCC45C(CCCC34)OC(C1)C25
Isotope Atom Count 0.0
Molecular Complexity 539.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (4R,4aR,7S,7aR,12bS)-3-methyl-3-oxido-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Xlogp 0.2
Gsk 4 400 Rule True
Molecular Formula C17H19NO4
Scaffold Graph Node Bond Level C1=CC2C3Cc4cccc5c4C2(CC[NH2+]3)C(C1)O5
Prediction Swissadme 0.0
Inchi Key AMAPEXTUMXQULJ-APQDOHRLSA-N
Silicos It Class Soluble
Fcsp3 0.5294117647058824
Logs -1.127
Rotatable Bond Count 0.0
Logd -0.617
Synonyms morphine n-oxide, morphine-n-oxide
Esol Class Very soluble
Functional Groups CC=CC, CO, C[N+](C)(C)[O-], cO, cOC
Compound Name (17S)-7,8-Didehydro-4,5alpha-epoxy-17-methylmorphinan-3,6alpha-diol 17-oxide
Prediction Hob Swissadme 0.0
Exact Mass 301.131
Formal Charge 0.0
Monoisotopic Mass 301.131
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 301.34
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -1.7463385818181816
Inchi InChI=1S/C17H19NO4/c1-18(21)7-6-17-10-3-5-13(20)16(17)22-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-,18?/m0/s1
Smiles C[N+]1(CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O)[O-]
Nring 5.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Tyrosine alkaloids

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  • 12. Outgoing r'ship FOUND_IN to/from Papaver Orientale (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Papaver Persicum (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Papaver Pseudocanescens (Plant) Rel Props:Reference:
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  • 16. Outgoing r'ship FOUND_IN to/from Papaver Rhoeas (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Papaver Sommiferum (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Papaver Tatricum (Plant) Rel Props:Reference:
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