Resibufagin
PubChem CID: 11969466
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | RESIBUFAGIN, 20987-24-0, (1R,2S,4R,7R,10S,11R,14S,16R)-14-hydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-11-carbaldehyde, DTXSID60474925, NSC234206, NSC-234206, DA-67159, 1ST162361, E88863, 5.beta.-Bufa-20, 14,15.beta.-epoxy-3.beta.-hydroxy-19-oxo-, 14,15, A-Epoxy-3, A-hydroxy-19-oxo-5, A,14, A-bufa-20,22-dienolide, Bufa-20, 14,15-epoxy-3-hydroxy-19-oxo-, (3.beta.,5.beta.,15.beta.)-, (1R,2S,4R,7R,10S,11R,14S,16R)-14-hydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.0(2),?.0(2),?.0(1)(1),(1)?]octadecane-11-carbaldehyde |
|---|---|
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 831.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2S,4R,7R,10S,11R,14S,16R)-14-hydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-11-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C24H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LFLJTMIVTFTLOA-UIZOPSFESA-N |
| Fcsp3 | 0.75 |
| Logs | -4.229 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.685 |
| Compound Name | Resibufagin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 398.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 398.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0293972482758624 |
| Inchi | InChI=1S/C24H30O5/c1-22-8-7-17-18(4-3-15-10-16(26)6-9-23(15,17)13-25)24(22)20(29-24)11-19(22)14-2-5-21(27)28-12-14/h2,5,12-13,15-20,26H,3-4,6-11H2,1H3/t15-,16+,17+,18-,19?,20-,22-,23-,24-/m1/s1 |
| Smiles | C[C@]12CC[C@H]3[C@H]([C@@]14[C@H](O4)CC2C5=COC(=O)C=C5)CC[C@H]6[C@@]3(CC[C@@H](C6)O)C=O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rauvolfia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients