3,15-di-O-acetylbruceolide
PubChem CID: 70697720
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3,15-Di-O-acetylbruceolide, CHEBI:65532, methyl (11beta,12alpha,15beta)-3,15-bis(acetyloxy)-11,12-dihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate, Q27133982 |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-3,10-diacetyloxy-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Is Pains | False |
| Molecular Formula | C25H30O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZDBJNNBVIRSCJN-LFVFYYESSA-N |
| Fcsp3 | 0.72 |
| Rotatable Bond Count | 6.0 |
| Compound Name | 3,15-di-O-acetylbruceolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.174 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 522.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 522.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4063186000000023 |
| Inchi | InChI=1S/C25H30O12/c1-9-12-6-14-24-8-34-25(22(32)33-5,19(24)17(21(31)37-14)36-11(3)27)20(30)15(29)18(24)23(12,4)7-13(28)16(9)35-10(2)26/h12,14-15,17-20,29-30H,6-8H2,1-5H3/t12-,14+,15+,17+,18+,19+,20-,23-,24+,25+/m0/s1 |
| Smiles | CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients