7,14-Methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocin-6-one, dodecahydro-, [7R-(7alpha,7abeta,14alpha,14aalpha)]-
PubChem CID: 11470670
Connections displayed (default: 10).
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| Compound Synonyms | Aphylline, (+)-Aphylline, Spartein-10-one #, YQMWQSMYVPLYDI-RQJABVFESA-N, 7,14-Methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocin-6-one, dodecahydro-, [7R-(7.alpha.,7a.beta.,14.alpha.,14a.alpha.)]-, AKOS000277958 |
|---|---|
| Topological Polar Surface Area | 23.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C15H24N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | YQMWQSMYVPLYDI-RQJABVFESA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -1.397 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.603 |
| Compound Name | 7,14-Methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocin-6-one, dodecahydro-, [7R-(7alpha,7abeta,14alpha,14aalpha)]- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.189 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 248.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4571939999999994 |
| Inchi | InChI=1S/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2/t11-,12+,13-,14+/m1/s1 |
| Smiles | C1CCN2C[C@H]3C[C@@H]([C@@H]2C1)C(=O)N4[C@@H]3CCCC4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anabasis Aphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Magnolia Coco (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Stephania Dinklagei (Plant) Rel Props:Source_db:cmaup_ingredients