9,10-Dimethoxy-3,12-didehydrogalanthan-1,2-diol
PubChem CID: 618065
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| Compound Synonyms | Galanthan-1,2-diol, 3,12-didehydro-9,10-dimethoxy-, (1.alpha.,2.beta.)-, SAQBCDZRDUPHCG-UHFFFAOYSA-N, 9,10-Dimethoxy-3,12-didehydrogalanthan-1,2-diol #, Galanthan-1,2-diol, 3,12-didehydro-9,10-dimethoxy-,(1.alpha.2.beta.- |
|---|---|
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 468.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5-dimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-14,15-diol |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C17H21NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SAQBCDZRDUPHCG-UHFFFAOYSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -1.588 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.228 |
| Compound Name | 9,10-Dimethoxy-3,12-didehydrogalanthan-1,2-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 303.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 303.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 303.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.859937781818182 |
| Inchi | InChI=1S/C17H21NO4/c1-21-13-6-10-8-18-4-3-9-5-12(19)17(20)15(16(9)18)11(10)7-14(13)22-2/h5-7,12,15-17,19-20H,3-4,8H2,1-2H3 |
| Smiles | COC1=C(C=C2C3C(C(C=C4C3N(CC4)CC2=C1)O)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crinum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lycoris Aurea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lycoris Radiata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Veratrum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients