19-Epi-heyneanine
PubChem CID: 44566759
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| Compound Synonyms | 19-epi-heyneanine, (1R)-1-((1R,15R,17R,18R)-3,13-diazapentacyclo(13.3.1.02,10.04,9.013,18)nonadeca-2(10),4,6,8-tetraen-17-yl)ethanol, (1R)-1-[(1R,15R,17R,18R)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-17-yl]ethanol, Methyl (1S,15R,17S,18S)-17-((1R)-1-hydroxyethyl)-3,13-diazapentacyclo(13.3.1.0,.0,.0,)nonadeca-2(10),4,6,8-tetraene-1-carboxylic acid, Methyl (1S,15R,17S,18S)-17-[(1R)-1-hydroxyethyl]-3,13-diazapentacyclo[13.3.1.0,.0,.0,]nonadeca-2(10),4,6,8-tetraene-1-carboxylic acid, CHEMBL516646, 437764-37-9 |
|---|---|
| Topological Polar Surface Area | 39.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 441.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R)-1-[(1R,15R,17R,18R)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-17-yl]ethanol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Is Pains | False |
| Molecular Formula | C19H24N2O |
| Prediction Swissadme | 1.0 |
| Inchi Key | TVPHSOXWTLOHCG-CPNIXPECSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -2.864 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.797 |
| Compound Name | 19-Epi-heyneanine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 296.189 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 296.189 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 296.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.678494072727273 |
| Inchi | InChI=1S/C19H24N2O/c1-11(22)15-8-12-9-16-18-14(6-7-21(10-12)19(15)16)13-4-2-3-5-17(13)20-18/h2-5,11-12,15-16,19-20,22H,6-10H2,1H3/t11-,12+,15+,16+,19+/m1/s1 |
| Smiles | C[C@H]([C@@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Calcarea (Plant) Rel Props:Source_db:cmaup_ingredients