Vernoflexuoside Tetra Acetyl
PubChem CID: 44579991
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| Compound Synonyms | Vernoflexuoside tetra acetyl, ((2R,3R,4S,5R,6R)-6-(((3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno(4,5-b)furan-8-yl)oxy)-3,4,5-triacetyloxyoxan-2-yl)methyl acetate, [(2R,3R,4S,5R,6R)-6-[[(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate, CHEMBL501095 |
|---|---|
| Topological Polar Surface Area | 150.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-6-[[(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C29H36O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LWUIBERWWYBNAR-TXOONIJASA-N |
| Fcsp3 | 0.6206896551724138 |
| Logs | -3.714 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.601 |
| Compound Name | Vernoflexuoside Tetra Acetyl |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 576.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6149890000000013 |
| Inchi | InChI=1S/C29H36O12/c1-12-8-9-19-13(2)28(34)41-24(19)23-14(3)21(10-20(12)23)39-29-27(38-18(7)33)26(37-17(6)32)25(36-16(5)31)22(40-29)11-35-15(4)30/h19-27,29H,1-3,8-11H2,4-7H3/t19-,20-,21-,22+,23-,24-,25+,26-,27+,29+/m0/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2C[C@@H]3[C@H](C2=C)[C@@H]4[C@@H](CCC3=C)C(=C)C(=O)O4)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asteraceae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all