(12S,13S)-13,16-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
PubChem CID: 10065797
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL494256, SCHEMBL7129486 |
|---|---|
| Topological Polar Surface Area | 40.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (12S,13S)-13,16-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C20H21NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RRTPHPJGTHCVFW-OALUTQOASA-N |
| Fcsp3 | 0.4 |
| Logs | -3.589 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.849 |
| Compound Name | (12S,13S)-13,16-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 339.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 339.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 339.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.868424200000001 |
| Inchi | InChI=1S/C20H21NO4/c1-21-7-6-11-8-15-20(25-10-24-15)17-13-5-4-12(22-2)9-14(13)19(23-3)18(21)16(11)17/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19-/m0/s1 |
| Smiles | CN1CCC2=CC3=C(C4=C2[C@H]1[C@H](C5=C4C=CC(=C5)OC)OC)OCO3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Araucaria Bidwillii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lupinus Albus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Orobanche Coerulescens (Plant) Rel Props:Source_db:cmaup_ingredients