(1S,13S,15R,16S,18R,19R)-9,15-dimethoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.01,13.02,10.04,8.016,18]icosa-2,4(8),9-trien-19-ol
PubChem CID: 162985203
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| Topological Polar Surface Area | 72.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 576.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,13S,15R,16S,18R,19R)-9,15-dimethoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.01,13.02,10.04,8.016,18]icosa-2,4(8),9-trien-19-ol |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C18H21NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GKZWOVRDMISXTE-LVPLPSPKSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.035 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.926 |
| Compound Name | (1S,13S,15R,16S,18R,19R)-9,15-dimethoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.01,13.02,10.04,8.016,18]icosa-2,4(8),9-trien-19-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 347.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 347.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 347.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2975754000000004 |
| Inchi | InChI=1S/C18H21NO6/c1-21-10-4-12-18(17-16(10)25-17)9-3-11-15(24-7-23-11)14(22-2)8(9)5-19(12)6-13(18)20/h3,10,12-13,16-17,20H,4-7H2,1-2H3/t10-,12+,13+,16+,17+,18+/m1/s1 |
| Smiles | CO[C@@H]1C[C@H]2[C@@]3([C@H](CN2CC4=C(C5=C(C=C43)OCO5)OC)O)[C@@H]6[C@H]1O6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Juncea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Atriplex Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Crinum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Crotalaria Crispata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Eupatorium Laevigatum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Haplopappus Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Hesperocyparis Arizonica (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Viburnum Lantana (Plant) Rel Props:Source_db:cmaup_ingredients