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]formamide
PubChem CID: 156011292
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| Compound Synonyms | CHEMBL4637905 |
|---|---|
| Topological Polar Surface Area | 94.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 701.0 |
| 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]formamide |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C20H21NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AQTUWQICEPUYLX-OHUAYANFSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.574 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.981 |
| 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]formamide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 371.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 371.137 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 371.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.994356244444445 |
| Inchi | InChI=1S/C20H21NO6/c1-25-12-6-9-4-5-11(21-8-22)17-15(14(9)20(27-3)19(12)24)10-7-13(26-2)18(23)16(10)17/h6-8,10-11,16,24H,4-5H2,1-3H3,(H,21,22)/t10-,11+,16-/m1/s1 |
| Smiles | COC1=C[C@H]2[C@@H](C1=O)C3=C2C4=C(C(=C(C=C4CC[C@@H]3NC=O)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