(10bR)-9-hydroxy-7,8-dimethoxyspiro[1,5,6,10b-tetrahydropyrrolo[2,1-a]isoquinoline-2,4'-cyclohexa-2,5-diene]-1',3-dione
PubChem CID: 12096980
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 626.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (10bR)-9-hydroxy-7,8-dimethoxyspiro[1,5,6,10b-tetrahydropyrrolo[2,1-a]isoquinoline-2,4'-cyclohexa-2,5-diene]-1',3-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C19H19NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZBSGRDVSJUEZRW-CQSZACIVSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -2.36 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.123 |
| Compound Name | (10bR)-9-hydroxy-7,8-dimethoxyspiro[1,5,6,10b-tetrahydropyrrolo[2,1-a]isoquinoline-2,4'-cyclohexa-2,5-diene]-1',3-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 341.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 341.126 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 341.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8651506000000007 |
| Inchi | InChI=1S/C19H19NO5/c1-24-16-12-5-8-20-14(13(12)9-15(22)17(16)25-2)10-19(18(20)23)6-3-11(21)4-7-19/h3-4,6-7,9,14,22H,5,8,10H2,1-2H3/t14-/m1/s1 |
| Smiles | COC1=C2CCN3[C@@H](C2=CC(=C1OC)O)CC4(C3=O)C=CC(=O)C=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients