Fawcettidine
PubChem CID: 442473
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| Compound Synonyms | Fawcettidine, 14912-31-3, DTXSID30331839, C09862, (1S,4R,6S,9S)-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-2-en-8-one, AC1L9CWE, (1S,4R,6S,9S)-4-methyl-13-azatetracyclo(7.7.0.01,6.02,13)hexadec-2-en-8-one, (+)-Fawcettidine, CHEBI:4988, DTXCID30282933, Q5856916 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC3C4CCCC1C23CCC4 |
| Deep Smiles | C[C@@H]C[C@H]CC=O)[C@@H][C@@]5C=C9)NCCC7)))CCC6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Azaspirodecane derivatives |
| Scaffold Graph Node Level | OC1CC2CCCC3N4CCCC1C23CCC4 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 427.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4R,6S,9S)-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-2-en-8-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H23NO |
| Scaffold Graph Node Bond Level | O=C1CC2CCC=C3N4CCCC1C32CCC4 |
| Inchi Key | ANHVSCXCALAIQN-IATRGZMQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | fawcettidine |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CN(C)C(C)=CC |
| Compound Name | Fawcettidine |
| Exact Mass | 245.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 245.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 245.36 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H23NO/c1-11-8-12-10-14(18)13-4-2-6-17-7-3-5-16(12,13)15(17)9-11/h9,11-13H,2-8,10H2,1H3/t11-,12+,13-,16+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@]24CCCN(C4=C1)CCC3 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Lycopodium Clavatum (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Lycoris Radiata (Plant) Rel Props:Reference:ISBN:9788185042114