[(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(formyloxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID: 163030556
Connections displayed (default: 10).
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| Topological Polar Surface Area | 176.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(formyloxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate |
| Prediction Hob | 0.0 |
| Xlogp | 13.7 |
| Molecular Formula | C50H84O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PYQVOQHHJDRUQX-RXMJXRISSA-N |
| Fcsp3 | 0.8 |
| Logs | -1.931 |
| Rotatable Bond Count | 45.0 |
| Logd | 4.603 |
| Compound Name | [(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(formyloxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 908.586 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 908.586 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 909.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -11.119189599999993 |
| Inchi | InChI=1S/C50H84O14/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-45(55)58-36-43(63-46(56)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2)37-59-50-49(62-42(5)54)48(61-41(4)53)47(60-40(3)52)44(64-50)38-57-39-51/h14,16,20-21,39,43-44,47-50H,6-13,15,17-19,22-38H2,1-5H3/b16-14-,21-20-/t43-,44-,47+,48+,49-,50-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC=O)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Annulatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Vernonia Guineensis (Plant) Rel Props:Source_db:cmaup_ingredients