18-Hydroxyspartioidine
PubChem CID: 22524561
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| Compound Synonyms | 18-Hydroxyspartioidine |
|---|---|
| Topological Polar Surface Area | 96.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 666.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4E,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C18H23NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SVCNNZDUGWLODJ-LCKOXJJCSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -2.069 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.262 |
| Compound Name | 18-Hydroxyspartioidine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 349.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 349.153 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 349.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0598746000000006 |
| Inchi | InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3+/t14-,15-,18-/m1/s1 |
| Smiles | C/C=C/1\CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ricinus Communis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Senecio Eremophilus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Senecio Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients