(1S,22S)-5-ethoxy-11-oxa-4,15-diazaheptacyclo[10.9.2.01,5.04,8.07,23.015,22.016,21]tricosa-8,16,18,20-tetraen-14-one
PubChem CID: 5317236
Connections displayed (default: 10).
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| Topological Polar Surface Area | 42.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 752.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,22S)-5-ethoxy-11-oxa-4,15-diazaheptacyclo[10.9.2.01,5.04,8.07,23.015,22.016,21]tricosa-8,16,18,20-tetraen-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C22H24N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WHEDIELHNDPRJQ-YNNMUSAASA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -4.1 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.403 |
| Compound Name | (1S,22S)-5-ethoxy-11-oxa-4,15-diazaheptacyclo[10.9.2.01,5.04,8.07,23.015,22.016,21]tricosa-8,16,18,20-tetraen-14-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.179 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.158903444444445 |
| Inchi | InChI=1S/C22H24N2O3/c1-2-27-22-12-13-15-7-10-26-17-11-18(25)24-16-6-4-3-5-14(16)21(22,8-9-23(15)22)20(24)19(13)17/h3-7,13,17,19-20H,2,8-12H2,1H3/t13?,17?,19?,20-,21-,22?/m0/s1 |
| Smiles | CCOC12CC3C4[C@H]5[C@@]16CCN2C3=CCOC4CC(=O)N5C7=CC=CC=C67 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Ignatii (Plant) Rel Props:Source_db:cmaup_ingredients