N-[(10S,12R,16S)-4-hydroxy-3,5,14-trimethoxy-13-oxo-10-tetracyclo[9.5.0.02,7.012,16]hexadeca-1(11),2,4,6,14-pentaenyl]acetamide
PubChem CID: 21769953
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| Compound Synonyms | CHEMBL4639650 |
|---|---|
| Topological Polar Surface Area | 94.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | N-[(10S,12R,16S)-4-hydroxy-3,5,14-trimethoxy-13-oxo-10-tetracyclo[9.5.0.02,7.012,16]hexadeca-1(11),2,4,6,14-pentaenyl]acetamide |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C21H23NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XZMXBVCUHOWMGY-BWACUDIHSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -2.245 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.7 |
| Compound Name | N-[(10S,12R,16S)-4-hydroxy-3,5,14-trimethoxy-13-oxo-10-tetracyclo[9.5.0.02,7.012,16]hexadeca-1(11),2,4,6,14-pentaenyl]acetamide |
| 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 | -3.0628506285714288 |
| Inchi | InChI=1S/C21H23NO6/c1-9(23)22-12-6-5-10-7-13(26-2)20(25)21(28-4)15(10)16-11-8-14(27-3)19(24)17(11)18(12)16/h7-8,11-12,17,25H,5-6H2,1-4H3,(H,22,23)/t11-,12+,17-/m1/s1 |
| Smiles | CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=C1[C@H]4[C@@H]3C=C(C4=O)OC)OC)O)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