(+)-Affinisine
PubChem CID: 5281346
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| Compound Synonyms | (+)-Affinisine, AKOS040735128 |
|---|---|
| Topological Polar Surface Area | 28.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,12S,14S,15E)-15-ethylidene-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Is Pains | True |
| Molecular Formula | C20H24N2O |
| Prediction Swissadme | 1.0 |
| Inchi Key | UVWQYWHKTZABSO-MXSXYYJRSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (+)-Affinisine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 308.189 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 308.189 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 308.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.261000217391305 |
| Inchi | InChI=1S/C20H24N2O/c1-3-12-10-22-18-9-15-13-6-4-5-7-17(13)21(2)20(15)19(22)8-14(12)16(18)11-23/h3-7,14,16,18-19,23H,8-11H2,1-2H3/b12-3-/t14-,16?,18+,19+/m1/s1 |
| Smiles | C/C=C\1/CN2[C@H]3C[C@H]1C([C@@H]2CC4=C3N(C5=CC=CC=C45)C)CO |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients