13-Hydroxy-14,15-dimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one
PubChem CID: 10447197
Connections displayed (default: 10).
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| Topological Polar Surface Area | 67.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 13-hydroxy-14,15-dimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C17H13NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LYAWRCUCLSFMNJ-UHFFFAOYSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -5.69 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.86 |
| Compound Name | 13-Hydroxy-14,15-dimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 295.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 295.084 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 295.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.63683189090909 |
| Inchi | InChI=1S/C17H13NO4/c1-21-15-11-9-6-4-3-5-8(9)7-10-12(11)13(17(20)18-10)14(19)16(15)22-2/h3-7,19H,1-2H3,(H,18,20) |
| Smiles | COC1=C(C(=C2C3=C1C4=CC=CC=C4C=C3NC2=O)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Vilmorini (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mortonia Palmeri (Plant) Rel Props:Source_db:cmaup_ingredients