16-Epivincamine
PubChem CID: 969508
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| Compound Synonyms | 16-Epivincamine, 83508-82-1, (3S,14S,16R)-Vincamine, METHYL (41S,12S,13AR)-13A-ETHYL-12-HYDROXY-2,3,41,5,6,12,13,13A-OCTAHYDRO-1H-INDOLO[3,2,1-DE]PYRIDO[3,2,1-IJ][1,5]NAPHTHYRIDINE-12-CARBOXYLATE, methyl (15R,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate, Vincamine,(S), (31S,6aS,8S)-methyl 6a-ethyl-8-hydroxy-2,31,4,5,6,6a,7,8-octahydro-1H-indolo[3,2,1-ij]pyrido[3,2,1-de][1,5]naphthyridine-8-carboxylate, F19254, (3S,14S,16R)-Vincamine, Eburnamenine-14-carboxylic acid, 14,15-dihydro-14-hydroxy-, methyl ester, (3a,14ss)- (9CI), 1H-Indolo[3,2,1-de]pyrido[3,2,1-ij][1,5]naphthyridine, eburnamenine-14-carboxylic acid deriv., (-)-trans-Epivincamine, (3S,14S,16R)-Vincamine, (3a,14ss)-14,15-Dihydr, METHYL(41S,12S,13AR)-13A-ETHYL-12-HYDROXY-2,3,41,5,6,12,13,13A-OCTAHYDRO-1H-INDOLO[3,2,1-DE]PYRIDO[3,2,1-IJ][1,5]NAPHTHYRIDINE-12-CARBOXYLATE |
|---|---|
| Topological Polar Surface Area | 54.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 598.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (15R,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C21H26N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RXPRRQLKFXBCSJ-NRSPTQNISA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.86 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.289 |
| Compound Name | 16-Epivincamine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.194 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8975438461538467 |
| Inchi | InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20-,21+/m1/s1 |
| Smiles | CC[C@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4[C@](C2)(C(=O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gynura Elliptica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ruta Oreojasme (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Vinca Major (Plant) Rel Props:Source_db:cmaup_ingredients