(E)-14-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]-2-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]tetradec-2-enal
PubChem CID: 101727370
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| Topological Polar Surface Area | 81.6 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (E)-14-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]-2-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]tetradec-2-enal |
| Prediction Hob | 0.0 |
| Xlogp | 10.1 |
| Molecular Formula | C36H68N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VQQFMYFBGVBDNZ-IFUGEFGDSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -6.634 |
| Rotatable Bond Count | 24.0 |
| Logd | 4.978 |
| Compound Name | (E)-14-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]-2-[10-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]decyl]tetradec-2-enal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.523 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.523 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 576.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.227596200000004 |
| Inchi | InChI=1S/C36H68N2O3/c1-30-35(40)27-25-33(37-30)23-19-15-11-6-4-3-5-9-13-17-21-32(29-39)22-18-14-10-7-8-12-16-20-24-34-26-28-36(41)31(2)38-34/h21,29-31,33-38,40-41H,3-20,22-28H2,1-2H3/b32-21+/t30-,31-,33+,34+,35-,36-/m0/s1 |
| Smiles | C[C@H]1[C@H](CC[C@H](N1)CCCCCCCCCCC/C=C(\CCCCCCCCCC[C@@H]2CC[C@@H]([C@@H](N2)C)O)/C=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prosopis Juliflora (Plant) Rel Props:Source_db:cmaup_ingredients