butyl (3R)-5-phenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate
PubChem CID: 10693008
Connections displayed (default: 10).
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| Topological Polar Surface Area | 126.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 468.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | butyl (3R)-5-phenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C21H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JJNDFNDBAISVMO-DHKZEPAASA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.942 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.842 |
| Compound Name | butyl (3R)-5-phenyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 412.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6404732482758626 |
| Inchi | InChI=1S/C21H32O8/c1-2-3-11-27-17(23)12-15(10-9-14-7-5-4-6-8-14)28-21-20(26)19(25)18(24)16(13-22)29-21/h4-8,15-16,18-22,24-26H,2-3,9-13H2,1H3/t15-,16-,18-,19+,20-,21-/m1/s1 |
| Smiles | CCCCOC(=O)C[C@@H](CCC1=CC=CC=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Commiphora Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Staigeriana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hylocereus Ocamponis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ipomopsis Polycladon (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Mitrephora Diversifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Peperomia Proctorii (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Tamarix Aphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Xanthosoma Violaceum (Plant) Rel Props:Source_db:cmaup_ingredients