N-[(10S,12R,16S)-3,4,5,14-tetramethoxy-13-oxo-10-tetracyclo[9.5.0.02,7.012,16]hexadeca-1(11),2,4,6,14-pentaenyl]formamide
PubChem CID: 101286282
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4632446 |
|---|---|
| Topological Polar Surface Area | 83.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 716.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | N-[(10S,12R,16S)-3,4,5,14-tetramethoxy-13-oxo-10-tetracyclo[9.5.0.02,7.012,16]hexadeca-1(11),2,4,6,14-pentaenyl]formamide |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C21H23NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FJZDQQBCWBPSFW-BWACUDIHSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -2.766 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.098 |
| Compound Name | N-[(10S,12R,16S)-3,4,5,14-tetramethoxy-13-oxo-10-tetracyclo[9.5.0.02,7.012,16]hexadeca-1(11),2,4,6,14-pentaenyl]formamide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 385.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 385.153 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 385.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.211050628571429 |
| Inchi | InChI=1S/C21H23NO6/c1-25-13-8-11-16-15-10(7-14(26-2)20(27-3)21(15)28-4)5-6-12(22-9-23)18(16)17(11)19(13)24/h7-9,11-12,17H,5-6H2,1-4H3,(H,22,23)/t11-,12+,17-/m1/s1 |
| Smiles | COC1=C[C@H]2[C@@H](C1=O)C3=C2C4=C(C(=C(C=C4CC[C@@H]3NC=O)OC)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gloriosa Superba (Plant) Rel Props:Source_db:cmaup_ingredients