methyl (8S,13E,14S,16S,17R,18S)-13-ethylidene-8-hydroxy-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate
PubChem CID: 118715159
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| Compound Synonyms | CHEMBL3338237 |
|---|---|
| Topological Polar Surface Area | 53.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (8S,13E,14S,16S,17R,18S)-13-ethylidene-8-hydroxy-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C20H24N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IRQPOCSSDBXPGE-CYQMXNMFSA-N |
| Fcsp3 | 0.55 |
| Logs | -3.885 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.492 |
| Compound Name | methyl (8S,13E,14S,16S,17R,18S)-13-ethylidene-8-hydroxy-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.179 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9412226000000006 |
| Inchi | InChI=1S/C20H24N2O3/c1-3-12-11-21-9-8-20(24)14-6-4-5-7-15(14)22-17(19(23)25-2)13(12)10-16(21)18(20)22/h3-7,13,16-18,24H,8-11H2,1-2H3/b12-3-/t13-,16-,17-,18+,20-/m0/s1 |
| Smiles | C/C=C\1/CN2CC[C@]3([C@H]4[C@@H]2C[C@@H]1[C@H](N4C5=CC=CC=C53)C(=O)OC)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients