Ocopodine, Dehydro derivative of
PubChem CID: 15558832
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| Compound Synonyms | Ocopodine, Dehydro derivative of, NSC785155, NSC-785155, AE-508/09526014 |
|---|---|
| Topological Polar Surface Area | 49.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 547.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 15,16,17-trimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(19),2(6),7,12(20),13,15,17-heptaene |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C21H21NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XAHLAKBYAFHLML-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -6.508 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.55 |
| Compound Name | Ocopodine, Dehydro derivative of |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 367.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 367.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 367.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.018889903703704 |
| Inchi | InChI=1S/C21H21NO5/c1-22-6-5-11-7-16-20(27-10-26-16)18-12-9-15(23-2)21(25-4)19(24-3)13(12)8-14(22)17(11)18/h7-9H,5-6,10H2,1-4H3 |
| Smiles | CN1CCC2=CC3=C(C4=C5C=C(C(=C(C5=CC1=C24)OC)OC)OC)OCO3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baptisia Australis (Plant) Rel Props:Source_db:cmaup_ingredients