Retamine
PubChem CID: 76972451
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| Compound Synonyms | Retamine, (+)-Retamine, 2122-29-4, W1C646VHEF, RETAMINE [MI], UNII-W1C646VHEF, (1R,2S,3S,9R,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-3-ol, 7,14-METHANO-2H,6H-DIPYRIDO(1,2-A:1',2'-E)(1,5)DIAZOCIN-1-OL, DODECAHYDRO-, (1S,7R,7AS,14R,14AS)-, 7,15-diazatetracyclo(7.7.1.02,7.010,15)heptadecan-3-ol, 7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-3-ol, (1R,2S,3S,9R,10S)-7,15-diazatetracyclo(7.7.1.02,7.010,15)heptadecan-3-ol, AKOS040753733, (1S,7abeta,14aalpha)-Dodecahydro-7beta,14beta-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocin-1-ol |
|---|---|
| Topological Polar Surface Area | 26.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 322.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2S,3S,9R,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C15H26N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | JMXNBIDTNISOTA-MRLBHPIUSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.592 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.665 |
| Compound Name | Retamine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.205 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.38 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3814931999999995 |
| Inchi | InChI=1S/C15H26N2O/c18-14-5-3-7-17-9-11-8-12(15(14)17)10-16-6-2-1-4-13(11)16/h11-15,18H,1-10H2/t11-,12-,13+,14+,15+/m1/s1 |
| Smiles | C1CCN2C[C@H]3C[C@@H]([C@@H]2C1)CN4[C@@H]3[C@H](CCC4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Papillosa (Plant) Rel Props:Source_db:cmaup_ingredients