N-[(7S)-2-hydroxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]formamide
PubChem CID: 101648678
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| Compound Synonyms | CHEMBL4647334 |
|---|---|
| Topological Polar Surface Area | 94.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 682.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | N-[(7S)-2-hydroxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]formamide |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C20H21NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FMZOHNLGBVZQAC-AWEZNQCLSA-N |
| Fcsp3 | 0.3 |
| Logs | -3.67 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.329 |
| Compound Name | N-[(7S)-2-hydroxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]formamide |
| Prediction Hob Swissadme | 0.0 |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9749080962962975 |
| Inchi | InChI=1S/C20H21NO6/c1-25-16-7-5-12-13(9-15(16)23)14(21-10-22)6-4-11-8-17(26-2)19(24)20(27-3)18(11)12/h5,7-10,14,24H,4,6H2,1-3H3,(H,21,22)/t14-/m0/s1 |
| Smiles | COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)O)OC)NC=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gloriosa Superba (Plant) Rel Props:Source_db:cmaup_ingredients