methyl (1S,9S,14E,15R,17S,18R)-14-ethylidene-2,12-diazapentacyclo[13.2.1.01,9.03,8.012,17]octadeca-3,5,7-triene-18-carboxylate
PubChem CID: 163186535
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| Topological Polar Surface Area | 41.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 588.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1S,9S,14E,15R,17S,18R)-14-ethylidene-2,12-diazapentacyclo[13.2.1.01,9.03,8.012,17]octadeca-3,5,7-triene-18-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C20H24N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LOOSNRNYCSXHDP-ZLVSHCOQSA-N |
| Fcsp3 | 0.55 |
| Logs | -3.495 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.889 |
| Compound Name | methyl (1S,9S,14E,15R,17S,18R)-14-ethylidene-2,12-diazapentacyclo[13.2.1.01,9.03,8.012,17]octadeca-3,5,7-triene-18-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 324.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.184 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 324.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2715288000000005 |
| Inchi | InChI=1S/C20H24N2O2/c1-3-12-11-22-9-8-15-13-6-4-5-7-16(13)21-20(15)17(22)10-14(12)18(20)19(23)24-2/h3-7,14-15,17-18,21H,8-11H2,1-2H3/b12-3-/t14-,15-,17-,18-,20+/m0/s1 |
| Smiles | C/C=C\1/CN2CC[C@H]3C4=CC=CC=C4N[C@@]35[C@@H]2C[C@@H]1[C@H]5C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients