7-Angeloyl-9-(2,3-dihydroxylbutyryl)heliotridine
PubChem CID: 91748011
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | RXOCMPDBRBLXGB-OFLNPPCMSA-N, 7-Angeloyl-9-(2,3-dihydroxylbutyryl)heliotridine |
|---|---|
| Topological Polar Surface Area | 96.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 555.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1S,8R)-7-(2,3-dihydroxybutanoyloxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C17H25NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RXOCMPDBRBLXGB-OFLNPPCMSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -1.506 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.173 |
| Compound Name | 7-Angeloyl-9-(2,3-dihydroxylbutyryl)heliotridine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 339.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 339.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 339.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0399055999999995 |
| Inchi | InChI=1S/C17H25NO6/c1-4-10(2)16(21)24-13-6-8-18-7-5-12(14(13)18)9-23-17(22)15(20)11(3)19/h4-5,11,13-15,19-20H,6-9H2,1-3H3/b10-4+/t11?,13-,14+,15?/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynoglossum Zeylanicum (Plant) Rel Props:Source_db:cmaup_ingredients