(4aR,12R)-2,3,4,4abeta,5,6-Hexahydro-12-methyl-1H-5beta,10bbeta-propano-1,7-phenanthroline
PubChem CID: 603959
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| Compound Synonyms | (4aR,12R)-2,3,4,4abeta,5,6-Hexahydro-12-methyl-1H-5beta,10bbeta-propano-1,7-phenanthroline, 1H-5,10b-Propano-1,7-phenanthroline, lycodine deriv., 1H-5,10b-Propano-1,7-phenanthroline, 2,3,4,4a,5,6-hexahydro-12-methyl-, [4aR-(4a.alpha.,5.alpha.,10b.alpha.,12R*)]-, [4aR-(4a.alpha.,5.alpha.,10b.alpha.,12R*)]-2,3,4,4a,5,6-Hexahydro-12- methyl-1H-5,10b-propano-1,7-phenanthroline |
|---|---|
| Topological Polar Surface Area | 24.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 329.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene |
| Prediction Hob | 1.0 |
| Class | Phenanthrolines |
| Xlogp | 2.6 |
| Superclass | Organoheterocyclic compounds |
| Molecular Formula | C16H22N2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JJPMUZRSJKMFRK-UHFFFAOYSA-N |
| Fcsp3 | 0.6875 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (4aR,12R)-2,3,4,4abeta,5,6-Hexahydro-12-methyl-1H-5beta,10bbeta-propano-1,7-phenanthroline |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 242.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 242.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.2399358666666664 |
| Inchi | InChI=1S/C16H22N2/c1-11-8-12-9-15-14(5-2-6-17-15)16(10-11)13(12)4-3-7-18-16/h2,5-6,11-13,18H,3-4,7-10H2,1H3 |
| Smiles | CC1CC2CC3=C(C=CC=N3)C4(C1)C2CCCN4 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Phenanthrolines |
- 1. Outgoing r'ship
FOUND_INto/from Huperzia Selago (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Huperzia Serrata (Plant) Rel Props:Source_db:cmaup_ingredients