17-Oxolupanine
PubChem CID: 14139904
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| Compound Synonyms | 17-Oxolupanine, 4697-83-0, Lupanine, 17-oxo-, UNII-A7U690N55N, A7U690N55N, 7,14-Methano-4H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocine-4,13(14H)-dione, decahydro-, (7S-(7alpha,7abeta,14alpha,14aalpha))-, (1R,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane-6,16-dione, 2,17-Dioxosparteine, 2-Oxo,17-oxosparteine, (+)-17-OXOLUPANINE, SCHEMBL5578281, (+)-2,17-DIOXOSPARTEINE, AKOS040749892, Q27273736, (1R,2S,9R,10S)-7,15-Diazatetracyclo[7.7.1.02,7.010,15]heptadecane-6,16-dione, 7,14-METHANO-2H,6H-DIPYRIDO(1,2-A:1',2'-E)(1,5)DIAZOCINE-6,11(7H)-DIONE, DECAHYDRO-, (7R,7AR,14S,14AS)- |
|---|---|
| Topological Polar Surface Area | 40.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 422.0 |
| 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]heptadecane-6,16-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C15H22N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HBYSMHYHSFSCED-QNWHQSFQSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -1.027 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.837 |
| Compound Name | 17-Oxolupanine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.168 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 262.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9390885999999996 |
| Inchi | InChI=1S/C15H22N2O2/c18-14-6-3-5-13-11-8-10(9-17(13)14)12-4-1-2-7-16(12)15(11)19/h10-13H,1-9H2/t10-,11+,12-,13+/m0/s1 |
| Smiles | C1CCN2[C@@H](C1)[C@H]3C[C@@H](C2=O)[C@H]4CCCC(=O)N4C3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Source_db:cmaup_ingredients