3,6-Dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-4,7-diol
PubChem CID: 16048621
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| Compound Synonyms | Salutaridinol, 3,6-Dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-4,7-diol, salutaridinols, SCHEMBL20797912, CHEBI:26600, Q25323990, (1S,9R)-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaene-3,12-diol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC23CCCCC13 |
| Np Classifier Class | Isoquinoline alkaloids, Morphinan alkaloids |
| Deep Smiles | COC=C[C@@]CCN[C@@H]C6=CC%10O))))Ccc8cO)ccc6))OC))))))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC23CCCCC13 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,9R)-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaene-3,12-diol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H23NO4 |
| Scaffold Graph Node Bond Level | C1=CC23CCNC(Cc4ccccc42)C3=CC1 |
| Inchi Key | LLSADFZHWMEBHH-QWYDSHIESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | salutaridinol |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO, COC(C)=CC, cO, cOC |
| Compound Name | 3,6-Dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-4,7-diol |
| Exact Mass | 329.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 329.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 329.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/t13-,14?,19+/m1/s1 |
| Smiles | CN1CC[C@]23C=C(C(C=C2[C@H]1CC4=C3C(=C(C=C4)OC)O)O)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 Papaver Somniferum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11404355