methyl (E,2R)-2-hydroxytritriacont-7-enoate
PubChem CID: 11432425
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| Compound Synonyms | CHEBI:188862, methyl (E,2R)-2-hydroxytritriacont-7-enoate, Methyl (2R,7E)-2-hydroxy-7-tritriacontenoate |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (E,2R)-2-hydroxytritriacont-7-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 15.0 |
| Molecular Formula | C34H66O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WFUUAMNTKSEQBV-VGIVYXHASA-N |
| Fcsp3 | 0.9117647058823528 |
| Logs | -1.559 |
| Rotatable Bond Count | 31.0 |
| Logd | 0.108 |
| Compound Name | methyl (E,2R)-2-hydroxytritriacont-7-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.501 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.501 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 522.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -10.473373800000005 |
| Inchi | InChI=1S/C34H66O3/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)34(36)37-2/h27-28,33,35H,3-26,29-32H2,1-2H3/b28-27+/t33-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCC/C=C/CCCC[C@H](C(=O)OC)O |
| Nring | 6.0 |
| 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