19-Oxo-3-beta,5,14-trihydroxy-5-beta-bufa-20,22-dienolide-3-acetate
PubChem CID: 632395
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| Compound Synonyms | HELLEBRIGENIN-3-ACETATE, VIOBLZMEZRNYRR-UHFFFAOYSA-N, 3-(Acetyloxy)-5,14-dihydroxy-19-oxobufa-20,22-dienolide #, 19-Oxo-3-.beta.,5,14-trihydroxy-5-.beta.-bufa-20,22-dienolide-3-acetate, 5.beta.-Bufa-20,22-dienolide, 3.beta.,5,14-trihydroxy-19-oxo-, 3-acetate, Bufa-20,22-dienolide, 3-(acetyloxy)-5,14-dihydroxy-19-oxo-, (3.beta.,5.beta.)- |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 939.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C26H34O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VIOBLZMEZRNYRR-UHFFFAOYSA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -3.448 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.476 |
| Compound Name | 19-Oxo-3-beta,5,14-trihydroxy-5-beta-bufa-20,22-dienolide-3-acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 458.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8731616545454557 |
| Inchi | InChI=1S/C26H34O7/c1-16(28)33-18-5-10-24(15-27)20-6-9-23(2)19(17-3-4-22(29)32-14-17)8-12-26(23,31)21(20)7-11-25(24,30)13-18/h3-4,14-15,18-21,30-31H,5-13H2,1-2H3 |
| Smiles | CC(=O)OC1CCC2(C3CCC4(C(CCC4(C3CCC2(C1)O)O)C5=COC(=O)C=C5)C)C=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helleborus Niger (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helleborus Thibetanus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Polygala Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients