(2R,8S)-14-Oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one
PubChem CID: 6338099
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| Compound Synonyms | MLS002154027, (2R,8S)-14-Oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one, Prestwick_107, Prestwick0_000841, Prestwick1_000841, Prestwick2_000841, Prestwick3_000841, BSPBio_000821, SPBio_002742, BPBio1_000905, CHEMBL1529147, CHEBI:91602, HMS1570J03, HMS2097J03, HMS2233J13, LSM-1411, AKOS032949132, NCGC00179414-01, SMR001233354, BRD-A25775766-001-03-3, Q27163432 |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 426.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,8S)-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C13H15NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SWZMSZQQJRKFBP-KKPNGEORSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -1.978 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.179 |
| Compound Name | (2R,8S)-14-Oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 217.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 217.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 217.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8800615999999994 |
| Inchi | InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/t10-,11-,13?/m1/s1 |
| Smiles | C1CCN2[C@H](C1)C34C[C@H]2C=CC3=CC(=O)O4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Securinega Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients