(1R,9S)-4-Hydroxy-3,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-12-one
PubChem CID: 5488617
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| Compound Synonyms | 76202-24-9, (1R,9S)-4-Hydroxy-3,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-12-one, DTXSID30997550, AKOS030496330, Morphinan-7-one, 5,6,8,14-tetradehydro-3-hydroxy-4,6-dimethoxy-17-methyl-, (9alpha,13alpha)-, 3-Hydroxy-4,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-7-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC23CCCC(CC4CCCCC42)C3C1 |
| Np Classifier Class | Isoquinoline alkaloids, Morphinan alkaloids |
| Deep Smiles | COC=C[C@]CCN[C@H]C6=CC%10=O))))Ccc8cOC))ccc6))O)))))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | OC1CCC23CCNC(CC4CCCCC42)C3C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 612.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,9S)-4-hydroxy-3,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-12-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H21NO4 |
| Scaffold Graph Node Bond Level | O=C1C=CC23CCNC(Cc4ccccc42)C3=C1 |
| Inchi Key | HXXOHXYFRUBUFP-ORAYPTAESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | isosinoacutine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, COC1=CCC(C)=CC1=O, cO, cOC |
| Compound Name | (1R,9S)-4-Hydroxy-3,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-12-one |
| Exact Mass | 327.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 327.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 327.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(23-2)15(22)9-12(19)13(20)8-11-4-5-14(21)18(24-3)17(11)19/h4-5,9-10,13,21H,6-8H2,1-3H3/t13-,19+/m0/s1 |
| Smiles | CN1CC[C@@]23C=C(C(=O)C=C2[C@@H]1CC4=C3C(=C(C=C4)O)OC)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Elegans (Plant) Rel Props:Reference:ISBN:9788185042114