Alstolucine A
PubChem CID: 50899956
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| Compound Synonyms | Alstolucine A, CHEBI:70492, methyl (1R,11S,12R,17S)-12-((1R)-1-ethoxycarbonyloxyethyl)-8,14-diazapentacyclo(9.5.2.01,9.02,7.014,17)octadeca-2,4,6,9-tetraene-10-carboxylate, methyl (1R,11S,12R,17S)-12-[(1R)-1-ethoxycarbonyloxyethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate, (-)-Alstolucine A, (rel)-, CHEMBL1651099, Q27138827 |
|---|---|
| Topological Polar Surface Area | 77.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 767.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,11S,12R,17S)-12-[(1R)-1-ethoxycarbonyloxyethyl]-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 | 3.3 |
| Molecular Formula | C23H28N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BPXHFWZHURFHEN-KBHVJUHDSA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -3.957 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.857 |
| Compound Name | Alstolucine A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 412.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.2 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 412.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.137213200000001 |
| Inchi | InChI=1S/C23H28N2O5/c1-4-29-22(27)30-13(2)15-12-25-10-9-23-16-7-5-6-8-17(16)24-20(23)19(21(26)28-3)14(15)11-18(23)25/h5-8,13-15,18,24H,4,9-12H2,1-3H3/t13-,14+,15-,18+,23-/m1/s1 |
| Smiles | CCOC(=O)O[C@H](C)[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 Spatulata (Plant) Rel Props:Source_db:cmaup_ingredients