CID 6712947
PubChem CID: 6712947
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | NSC89936, CHEMBL1969622, NCI60_041998 |
|---|---|
| Topological Polar Surface Area | 88.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 647.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,3'R,4S,6R,7R,17R)-7-hydroxy-3',6,7-trimethylspiro[2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-4,2'-oxirane]-3,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C18H25NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IAPHXJRHXBQDQJ-YLFNNMARSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -3.24 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.818 |
| Compound Name | CID 6712947 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 351.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 351.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 351.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2076738000000002 |
| Inchi | InChI=1S/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18+/m1/s1 |
| Smiles | C[C@@H]1C[C@]2([C@H](O2)C)C(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@]1(C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Brasiliense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Jacobaea Maritima (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Jacobaea Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Senecio Scandens (Plant) Rel Props:Source_db:cmaup_ingredients