3'-Acetylheliosupine
PubChem CID: 6431047
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| Compound Synonyms | 3'-Acetylheliosupine, 31514-30-4 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 786.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(7R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-(1-acetyloxyethyl)-2,3-dihydroxy-3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C22H33NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LHYJPODIMQKZHJ-FJWBOZQWSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -4.183 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.909 |
| Compound Name | 3'-Acetylheliosupine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 439.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 439.221 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 439.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6705310000000013 |
| Inchi | InChI=1S/C22H33NO8/c1-7-13(2)19(25)31-17-9-11-23-10-8-16(18(17)23)12-29-20(26)22(28,21(5,6)27)14(3)30-15(4)24/h7-8,14,17-18,27-28H,9-12H2,1-6H3/b13-7-/t14?,17-,18?,22?/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(C)OC(=O)C)(C(C)(C)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynoglossum Zeylanicum (Plant) Rel Props:Source_db:cmaup_ingredients