Dutadrupine
PubChem CID: 622343
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| Compound Synonyms | Dutadrupine, 11-methoxy-5,5-dimethyl-6,15-dioxa-17-azatetracyclo(8.7.0.02,7.012,16)heptadeca-1(10),2(7),3,8,11,13,16-heptaene, 11-methoxy-5,5-dimethyl-6,15-dioxa-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,8,11,13,16-heptaene, 80151-78-6, 3,3-Dimethyl-3H-furo[2,3-b]pyrano[2,3-H]quinolin-7-yl methyl ether # |
|---|---|
| Topological Polar Surface Area | 44.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 436.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 11-methoxy-5,5-dimethyl-6,15-dioxa-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,8,11,13,16-heptaene |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C17H15NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BNUBFEHGKQEPIQ-UHFFFAOYSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -4.769 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.125 |
| Compound Name | Dutadrupine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 281.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 281.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 281.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.382823438095238 |
| Inchi | InChI=1S/C17H15NO3/c1-17(2)8-6-10-13(21-17)5-4-11-14(10)18-16-12(7-9-20-16)15(11)19-3/h4-9H,1-3H3 |
| Smiles | CC1(C=CC2=C(O1)C=CC3=C2N=C4C(=C3OC)C=CO4)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melicope Semecarpifolia (Plant) Rel Props:Source_db:cmaup_ingredients