(2R)-2-phenyl-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile
PubChem CID: 656495
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| Compound Synonyms | NSC15780, amygdalin, Amygdaloside, D-Amygdalin, Mandelonitrile-.beta.-gentiobioside, 29883-15-6, D(-)-Mandelonitrile-.beta.-D-gentiobioside, Benzeneacetonitrile, (R)-, CHEMBL2007233, NCI60_001147 |
|---|---|
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 638.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-2-phenyl-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile |
| Prediction Hob | 0.0 |
| Xlogp | -2.7 |
| Molecular Formula | C20H27NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XUCIJNAGGSZNQT-VEXRWARGSA-N |
| Fcsp3 | 0.65 |
| Logs | -0.765 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.407 |
| Compound Name | (2R)-2-phenyl-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 457.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 457.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 457.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6455284000000003 |
| Inchi | InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11?,12?,13?,14?,15?,16?,17?,18?,19?,20?/m0/s1 |
| Smiles | C1=CC=C(C=C1)[C@H](C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Prunus Davidiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Prunus Humilis (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Prunus Japonica (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Prunus Mandshurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Prunus Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all