methyl (1S,9S,13E,15S)-13-ethylidene-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate
PubChem CID: 11969476
Connections displayed (default: 10).
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| Topological Polar Surface Area | 58.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 708.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (1S,9S,13E,15S)-13-ethylidene-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C22H29N2O3+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | FYFJKVNWEOWJJQ-CPGOGGBDSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -1.65 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.73 |
| Compound Name | methyl (1S,9S,13E,15S)-13-ethylidene-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 369.218 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 369.218 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 369.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1808514444444453 |
| Inchi | InChI=1S/C22H29N2O3/c1-4-15-13-24(2)12-11-21-17-7-5-6-8-18(17)23-22(21,24)10-9-16(15)20(21,14-25)19(26)27-3/h4-8,16,23,25H,9-14H2,1-3H3/q+1/b15-4-/t16?,20?,21-,22-,24-/m0/s1 |
| Smiles | C/C=C\1/C[N@@+]2(CC[C@@]34[C@@]2(CCC1C3(CO)C(=O)OC)NC5=CC=CC=C45)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Boonei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alstonia Scholaris (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Alstonia Spatulata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Alstonia Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients