[(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
PubChem CID: 162871952
Connections displayed (default: 10).
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| Topological Polar Surface Area | 176.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| 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-(acetyloxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 14.3 |
| Molecular Formula | C51H88O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MEQMBCJTAXKGRD-PJGMDCGRSA-N |
| Fcsp3 | 0.8431372549019608 |
| Logs | -2.83 |
| Rotatable Bond Count | 46.0 |
| Logd | 4.822 |
| Compound Name | [(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 924.617 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 924.617 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 925.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -11.574756199999994 |
| Inchi | InChI=1S/C51H88O14/c1-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-46(56)59-37-44(64-47(57)36-34-32-30-28-26-23-20-18-16-14-12-10-8-2)38-60-51-50(63-43(6)55)49(62-42(5)54)48(61-41(4)53)45(65-51)39-58-40(3)52/h21-22,44-45,48-51H,7-20,23-39H2,1-6H3/b22-21-/t44-,45-,48+,49+,50-,51-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)CCCCCCC/C=C\CCCCCCCC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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