Delavaine
PubChem CID: 360850
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| Compound Synonyms | Delavaine, NSC623443, NSC-623443, Hasubanan-7-one,6-didehyydro-4,6-dimethoxy-17-methyl-2,3-[methylene bis(oxy)]- |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 663.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 14,15-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,14-tetraen-16-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C20H23NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PUSOZTGNPFHUMX-UHFFFAOYSA-N |
| Fcsp3 | 0.55 |
| Logs | -2.992 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.385 |
| Compound Name | Delavaine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 357.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 357.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 357.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3105864307692316 |
| Inchi | InChI=1S/C20H23NO5/c1-21-7-6-19-10-14(22)17(23-2)18(24-3)20(19,21)5-4-12-8-15-16(9-13(12)19)26-11-25-15/h8-9H,4-7,10-11H2,1-3H3 |
| Smiles | CN1CCC23C1(CCC4=CC5=C(C=C42)OCO5)C(=C(C(=O)C3)OC)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients