methyl (1S,12S,13S,14S,15E)-15-ethylidene-13-(hydroxymethyl)-17-oxido-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
PubChem CID: 102423744
Connections displayed (default: 10).
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| Topological Polar Surface Area | 80.4 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 681.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1S,12S,13S,14S,15E)-15-ethylidene-13-(hydroxymethyl)-17-oxido-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C21H24N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ATIZKZWYIGEWST-KUJZOGMMSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -1.476 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.233 |
| Compound Name | methyl (1S,12S,13S,14S,15E)-15-ethylidene-13-(hydroxymethyl)-17-oxido-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.174 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7714512666666673 |
| Inchi | InChI=1S/C21H24N2O4/c1-3-12-10-23(26)17-9-15(12)21(11-24,20(25)27-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3/b12-3-/t15-,17-,18-,21-,23?/m0/s1 |
| Smiles | C/C=C\1/C[N+]2([C@H]3C[C@@H]1[C@]([C@@H]2CC4=C3NC5=CC=CC=C45)(CO)C(=O)OC)[O-] |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lannea Grandis (Plant) Rel Props:Source_db:cmaup_ingredients