(2Z,4E)-5-[(1R,6R)-1-hydroxy-2,6-dimethyl-4-oxo-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
PubChem CID: 162918721
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| Topological Polar Surface Area | 174.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 787.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2Z,4E)-5-[(1R,6R)-1-hydroxy-2,6-dimethyl-4-oxo-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C21H30O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NDFUYJPVVCJYNZ-NVVPZYRWSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -1.639 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.55 |
| Compound Name | (2Z,4E)-5-[(1R,6R)-1-hydroxy-2,6-dimethyl-4-oxo-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 442.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.1717086 |
| Inchi | InChI=1S/C21H30O10/c1-11(6-15(24)25)4-5-21(29)12(2)7-13(23)8-20(21,3)10-30-19-18(28)17(27)16(26)14(9-22)31-19/h4-7,14,16-19,22,26-29H,8-10H2,1-3H3,(H,24,25)/b5-4+,11-6-/t14-,16-,17+,18-,19-,20-,21-/m1/s1 |
| Smiles | CC1=CC(=O)C[C@]([C@]1(/C=C/C(=C\C(=O)O)/C)O)(C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Ruspoliana (Plant) Rel Props:Source_db:cmaup_ingredients