[7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
PubChem CID: 5317994
Connections displayed (default: 10).
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| Topological Polar Surface Area | 131.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | -0.6 |
| Molecular Formula | C20H31NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KDJGEXAPDZNXSD-SDQBBNPISA-N |
| Fcsp3 | 0.7 |
| Logs | -0.743 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.25 |
| Compound Name | [7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 413.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 413.205 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 413.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.4188954000000005 |
| Inchi | InChI=1S/C20H31NO8/c1-6-12(2)17(23)29-15-8-10-21(27)9-7-14(16(15)21)11-28-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6- |
| Smiles | C/C=C(/C)\C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)O)O)[O-] |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynoglossum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Echium Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Symphytum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients