(+/-)-Valachine
PubChem CID: 630738
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| Compound Synonyms | (.+/-.)-Valachine, HOZLCJIRVSAQBD-UHFFFAOYSA-N |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 23,24-dimethoxy-8,10-dioxa-2-azaheptacyclo[16.7.1.02,14.05,13.07,11.014,19.020,25]hexacosa-5,7(11),12,20(25),21,23-hexaen-16-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C25H25NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HOZLCJIRVSAQBD-UHFFFAOYSA-N |
| Fcsp3 | 0.48 |
| Logs | -3.854 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.969 |
| Compound Name | (+/-)-Valachine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 419.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 419.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 419.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.233209012903227 |
| Inchi | InChI=1S/C25H25NO5/c1-28-19-4-3-16-22(24(19)29-2)18-8-14-7-15(27)11-25(23(14)16)17-10-21-20(30-12-31-21)9-13(17)5-6-26(18)25/h3-4,9-10,14,18,23H,5-8,11-12H2,1-2H3 |
| Smiles | COC1=C(C2=C(C=C1)C3C4CC2N5C3(CC(=O)C4)C6=CC7=C(C=C6CC5)OCO7)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Meconopsis Punicea (Plant) Rel Props:Source_db:cmaup_ingredients