(7S)-2,3-dihydroxy-1,10-dimethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
PubChem CID: 11393749
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| Compound Synonyms | CHEMBL516513 |
|---|---|
| Topological Polar Surface Area | 88.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (7S)-2,3-dihydroxy-1,10-dimethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C19H21NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YSXQEHHKJXNICL-ZDUSSCGKSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -3.245 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.307 |
| Compound Name | (7S)-2,3-dihydroxy-1,10-dimethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 343.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 343.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 343.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5114498000000007 |
| Inchi | InChI=1S/C19H21NO5/c1-20-13-6-4-10-8-15(22)18(23)19(25-3)17(10)11-5-7-16(24-2)14(21)9-12(11)13/h5,7-9,13,20,22-23H,4,6H2,1-3H3/t13-/m0/s1 |
| Smiles | CN[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Colchicum Brachyphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all