(1R,5S,6S,9S,12S,13R)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-2,14,17-triene-8,16-dione
PubChem CID: 162927856
Connections displayed (default: 10).
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| Topological Polar Surface Area | 37.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 775.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,5S,6S,9S,12S,13R)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-2,14,17-triene-8,16-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C22H27NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IGUCTCVEGLLNKR-OJNWMMNJSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -3.738 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.043 |
| Compound Name | (1R,5S,6S,9S,12S,13R)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-2,14,17-triene-8,16-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 337.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 337.204 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 337.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6395706000000008 |
| Inchi | InChI=1S/C22H27NO2/c1-13-17-6-7-19-16-5-4-14-12-15(24)8-10-21(14,2)18(16)9-11-22(17,19)20(25)23(13)3/h7-8,10,12-13,16-18H,4-6,9,11H2,1-3H3/t13-,16+,17+,18-,21-,22-/m0/s1 |
| Smiles | C[C@H]1[C@H]2CC=C3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)C(=O)N1C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Oenanthe Javanica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Scrophularia Nodosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Source_db:cmaup_ingredients