3,15-di-O-propionylbruceolide
PubChem CID: 70697728
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| Compound Synonyms | 3,15-di-O-propionylbruceolide, CHEBI:65533, Q27133983, methyl (11beta,12alpha,15beta)-11,12-dihydroxy-2,16-dioxo-3,15-bis(propanoyloxy)-13,20-epoxypicras-3-en-21-oate |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-3,10-di(propanoyloxy)-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 | 0.5 |
| Is Pains | False |
| Molecular Formula | C27H34O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UBTDOTATRXDQMG-LBRZTRGYSA-N |
| Fcsp3 | 0.7407407407407407 |
| Rotatable Bond Count | 8.0 |
| Compound Name | 3,15-di-O-propionylbruceolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.205 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 550.205 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 550.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.040453400000002 |
| Inchi | InChI=1S/C27H34O12/c1-6-15(29)38-18-11(3)12-8-14-26-10-36-27(24(34)35-5,21(26)19(23(33)37-14)39-16(30)7-2)22(32)17(31)20(26)25(12,4)9-13(18)28/h12,14,17,19-22,31-32H,6-10H2,1-5H3/t12-,14+,17+,19+,20+,21+,22-,25-,26+,27+/m0/s1 |
| Smiles | CCC(=O)O[C@@H]1[C@@H]2[C@@]34CO[C@]2([C@H]([C@@H]([C@@H]3[C@]5(CC(=O)C(=C([C@@H]5C[C@H]4OC1=O)C)OC(=O)CC)C)O)O)C(=O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients