Bufa-20,22-dienolide, 1,3,5-[(1R)-ethylidynetris(oxy)]-11,14-dihydroxy-12,19-dioxo-, (1beta,3beta,5beta,11alpha)-
PubChem CID: 101717793
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| Compound Synonyms | 98205-50-6, Bufa-20,22-dienolide, 1,3,5-[(1R)-ethylidynetris(oxy)]-11,14-dihydroxy-12,19-dioxo-, (1beta,3beta,5beta,11alpha)-, N5SG3A9FLM, CHEMBL4777439, AKOS040751394, HY-122401, (1.BETA.,3.BETA.,5.BETA.,11.ALPHA.)-1,3,5-((1R)-ETHYLIDYNETRIS(OXY))-11,14-DIHYDROXY-12,19-DIOXOBUFA-20,22-DIENOLIDE, (1S,4R,5S,8R,9R,11S,12S,13R,14R,16R,18S)-5,11-dihydroxy-9,16-dimethyl-10-oxo-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde, BUFA-20,22-DIENOLIDE, 1,3,5-(ETHYLIDYNETRIS(OXY))-11,14-DIHYDROXY-12,19-DIOXO-, (1.BETA.(R),3.BETA.,5.BETA.,11.ALPHA.)- |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,4R,5S,8R,9R,11S,12S,13R,14R,16R,18S)-5,11-dihydroxy-9,16-dimethyl-10-oxo-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C26H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PHOLEJIIASOWOL-XOGNUPMYSA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -3.707 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.054 |
| Compound Name | Bufa-20,22-dienolide, 1,3,5-[(1R)-ethylidynetris(oxy)]-11,14-dihydroxy-12,19-dioxo-, (1beta,3beta,5beta,11alpha)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 486.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8730625428571444 |
| Inchi | InChI=1S/C26H30O9/c1-22-15(13-3-4-18(28)32-11-13)6-8-26(22,31)16-5-7-24-10-14-9-17(34-23(2,33-14)35-24)25(24,12-27)19(16)20(29)21(22)30/h3-4,11-12,14-17,19-20,29,31H,5-10H2,1-2H3/t14-,15+,16+,17+,19+,20-,22-,23+,24-,25+,26-/m0/s1 |
| Smiles | C[C@@]12[C@H](CC[C@@]1([C@@H]3CC[C@]45C[C@@H]6C[C@H]([C@@]4([C@H]3[C@@H](C2=O)O)C=O)O[C@@](O6)(O5)C)O)C7=COC(=O)C=C7 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Pallidiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Koelreuteria Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rheum Hotaoense (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Solanum Arundo (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Teucrium Pilosum (Plant) Rel Props:Source_db:cmaup_ingredients