(8S,11R)-11-hydroxy-3,4-dimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-12-one
PubChem CID: 5319384
Connections displayed (default: 10).
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| Topological Polar Surface Area | 68.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 613.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (8S,11R)-11-hydroxy-3,4-dimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C19H23NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VGXWMITWMBIILG-KSBHDHOUSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -3.909 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.162 |
| Compound Name | (8S,11R)-11-hydroxy-3,4-dimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-12-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 345.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 345.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 345.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4995490000000005 |
| Inchi | InChI=1S/C19H23NO5/c1-20-9-8-17-7-6-14(21)19(22)18(17,20)10-13(25-19)11-4-5-12(23-2)16(24-3)15(11)17/h4-5,13,22H,6-10H2,1-3H3/t13-,17?,18?,19-/m0/s1 |
| Smiles | CN1CCC23C14C[C@@H](C5=C2C(=C(C=C5)OC)OC)O[C@]4(C(=O)CC3)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mesua Ferrea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Stephania Japonica (Plant) Rel Props:Source_db:cmaup_ingredients