[(2S)-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexadecanoate
PubChem CID: 21773929
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2S)-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexadecanoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Is Pains | False |
| Molecular Formula | C25H48O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DWKQIHQQZYILDB-QIUDPYGNSA-N |
| Fcsp3 | 0.96 |
| Rotatable Bond Count | 21.0 |
| Compound Name | [(2S)-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.33 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 492.33 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 492.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.431630000000001 |
| Inchi | InChI=1S/C25H48O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28)32-17-19(27)18-33-25-24(31)23(30)22(29)20(16-26)34-25/h19-20,22-27,29-31H,2-18H2,1H3/t19-,20?,22?,23?,24?,25?/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OC[C@H](COC1C(C(C(C(O1)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cibotium Barometz (Plant) Rel Props:Source_db:cmaup_ingredients