(9R)-10,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,12,14-hexaen-11-one
PubChem CID: 162855186
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| Topological Polar Surface Area | 48.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (9R)-10,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,12,14-hexaen-11-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C18H17NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GQAQEZUJJKQLJG-CYBMUJFWSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -5.923 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.688 |
| Compound Name | (9R)-10,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,12,14-hexaen-11-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 311.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 311.116 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 311.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6215763565217403 |
| Inchi | InChI=1S/C18H17NO4/c1-21-14-9-12-15-13(19(23-3)18(12)20)8-10-6-4-5-7-11(10)16(15)17(14)22-2/h4-7,9,13H,8H2,1-3H3/t13-/m1/s1 |
| Smiles | COC1=C(C2=C3[C@@H](CC4=CC=CC=C42)N(C(=O)C3=C1)OC)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