(3aR,4S,6E,10Z,11aR)-4-hydroxy-3-methylidene-2-oxo-10-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde
PubChem CID: 23983719
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| Compound Synonyms | MEGxp0_000564, ACon1_000771 |
|---|---|
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 759.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3aR,4S,6E,10Z,11aR)-4-hydroxy-3-methylidene-2-oxo-10-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C21H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SMIZUXPJPXRGOS-XWCSJVOGSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -3.403 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.239 |
| Compound Name | (3aR,4S,6E,10Z,11aR)-4-hydroxy-3-methylidene-2-oxo-10-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 440.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -1.1571590000000005 |
| Inchi | InChI=1S/C21H28O10/c1-10-16-13(24)5-11(7-22)3-2-4-12(6-14(16)30-20(10)28)9-29-21-19(27)18(26)17(25)15(8-23)31-21/h3,6-7,13-19,21,23-27H,1-2,4-5,8-9H2/b11-3+,12-6-/t13-,14+,15+,16+,17+,18-,19+,21+/m0/s1 |
| Smiles | C=C1[C@@H]2[C@H](C/C(=C\CC/C(=C/[C@H]2OC1=O)/CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sonchus Asper (Plant) Rel Props:Source_db:cmaup_ingredients