Alstolucine F
PubChem CID: 10246517
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| Compound Synonyms | (-)-Alstolucine F, Alstolucine F, CHEBI:70498, CHEMBL1651104, Q27138833, methyl (1R,11S,12R,17S)-12-acetyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate |
|---|---|
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 672.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1R,11S,12R,17S)-12-acetyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C20H22N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DHAOEWPYRANXCZ-MAOAEMCLSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.062 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.217 |
| Compound Name | Alstolucine F |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9257234000000008 |
| Inchi | InChI=1S/C20H22N2O3/c1-11(23)13-10-22-8-7-20-14-5-3-4-6-15(14)21-18(20)17(19(24)25-2)12(13)9-16(20)22/h3-6,12-13,16,21H,7-10H2,1-2H3/t12-,13+,16-,20+/m0/s1 |
| Smiles | CC(=O)[C@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Scholaris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alstonia Spatulata (Plant) Rel Props:Source_db:cmaup_ingredients