(1S,13R)-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,14,16-pentaene
PubChem CID: 21723147
Connections displayed (default: 10).
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| Topological Polar Surface Area | 30.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 504.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,13R)-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,14,16-pentaene |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C17H17NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VCSWAZYWPQVDCB-RHSMWYFYSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -2.545 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.808 |
| Compound Name | (1S,13R)-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,14,16-pentaene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 283.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 283.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 283.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4619559714285715 |
| Inchi | InChI=1S/C17H17NO3/c1-19-15-11-9-18-7-6-17(5-3-2-4-14(17)18)12(11)8-13-16(15)21-10-20-13/h2-5,8,14H,6-7,9-10H2,1H3/t14-,17-/m1/s1 |
| Smiles | COC1=C2CN3CC[C@@]4([C@H]3C=CC=C4)C2=CC5=C1OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Hirsutiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anthoceros Punctatus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cinchona Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Datura Wrightii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Elaeocarpus Sphaericus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Helichrysum Asperum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Lophopetalum Toxicum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Lupinus Holosericeus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Searsia Leptodictya (Plant) Rel Props:Source_db:cmaup_ingredients