Alstolucine D
PubChem CID: 50900049
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| Compound Synonyms | Alstolucine D, CHEBI:70495, methyl (1R,11S,12S,17S)-12-acetyl-6-hydroxy-8,14-diazapentacyclo(9.5.2.01,9.02,7.014,17)octadeca-2(7),3,5,9-tetraene-10-carboxylate, methyl (1R,11S,12S,17S)-12-acetyl-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate, (-)-Alstolucine D, (rel)-, CHEMBL1651102, Q27138830 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 704.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1R,11S,12S,17S)-12-acetyl-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C20H22N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LNRAHCYSFBURKI-LRDLFRDYSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.572 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.098 |
| Compound Name | Alstolucine D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7912864307692318 |
| Inchi | InChI=1S/C20H22N2O4/c1-10(23)12-9-22-7-6-20-13-4-3-5-14(24)17(13)21-18(20)16(19(25)26-2)11(12)8-15(20)22/h3-5,11-12,15,21,24H,6-9H2,1-2H3/t11-,12-,15-,20+/m0/s1 |
| Smiles | CC(=O)[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=C4C=CC=C5O)C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Spatulata (Plant) Rel Props:Source_db:cmaup_ingredients