(2beta,3beta,5beta)-2,3-Diacetoxy-5,14-dihydroxy-19-oxobufa-20,22-dienolide
PubChem CID: 162676538
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| Compound Synonyms | CHEMBL4800153, CHEBI:229934, (2beta,3beta,5beta)-2,3-Diacetoxy-5,14-dihydroxy-19-oxobufa-20,22-dienolide, (2I(2),3I(2),5I(2))-2,3-Diacetoxy-5,14-dihydroxy-19-oxobufa-20,22-dienolide |
|---|---|
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,3R,5S,8R,9S,10S,13R,14S,17R)-2-acetyloxy-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 | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C28H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XPBNKMICKOYQJO-GYLVSBEASA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -2.936 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.118 |
| Compound Name | (2beta,3beta,5beta)-2,3-Diacetoxy-5,14-dihydroxy-19-oxobufa-20,22-dienolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 516.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.130539400000002 |
| Inchi | InChI=1S/C28H36O9/c1-16(30)36-22-12-26(15-29)20-6-9-25(3)19(18-4-5-24(32)35-14-18)8-11-28(25,34)21(20)7-10-27(26,33)13-23(22)37-17(2)31/h4-5,14-15,19-23,33-34H,6-13H2,1-3H3/t19-,20+,21-,22+,23-,25-,26+,27+,28+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@]2(CC[C@@H]3[C@@H]([C@]2(C[C@@H]1OC(=O)C)C=O)CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melianthus Major (Plant) Rel Props:Source_db:cmaup_ingredients