methyl (E,2R)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetratriacont-7-enoate
PubChem CID: 162866938
Connections displayed (default: 10).
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| Topological Polar Surface Area | 126.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 762.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (E,2R)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetratriacont-7-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 13.9 |
| Molecular Formula | C41H78O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DCSNHDPBKWCHTF-VXZVTHBPSA-N |
| Fcsp3 | 0.926829268292683 |
| Logs | -3.586 |
| Rotatable Bond Count | 35.0 |
| Logd | 4.852 |
| Compound Name | methyl (E,2R)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetratriacont-7-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 698.57 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 698.57 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 699.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -10.640115400000004 |
| Inchi | InChI=1S/C41H78O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35(40(46)47-2)48-41-39(45)38(44)37(43)36(34-42)49-41/h28-29,35-39,41-45H,3-27,30-34H2,1-2H3/b29-28+/t35-,36-,37-,38+,39-,41-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/CCCC[C@H](C(=O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amberboa Ramosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Corydalis Taliensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Plumbago Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Scutellaria Discolor (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Xylopia Columbiana (Plant) Rel Props:Source_db:cmaup_ingredients