[(2S)-2-[(E)-hexadec-9-enoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID: 162938266
Connections displayed (default: 10).
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| Topological Polar Surface Area | 152.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 967.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S)-2-[(E)-hexadec-9-enoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate |
| Prediction Hob | 0.0 |
| Xlogp | 11.0 |
| Molecular Formula | C43H76O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IWJCRGZJKBTJLY-FNDMRJAYSA-N |
| Fcsp3 | 0.813953488372093 |
| Logs | -2.668 |
| Rotatable Bond Count | 36.0 |
| Logd | 4.88 |
| Compound Name | [(2S)-2-[(E)-hexadec-9-enoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 752.544 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 752.544 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 753.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -9.050440199999993 |
| Inchi | InChI=1S/C43H76O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13-14,16-18,36-37,40-44,47-49H,3-10,12,15,19-35H2,1-2H3/b13-11-,16-14+,18-17-/t36-,37-,40+,41+,42-,43-/m1/s1 |
| Smiles | CCCCCC/C=C/CCCCCCCC(=O)O[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lepidonia Jonesii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Monodora Angolensis (Plant) Rel Props:Source_db:cmaup_ingredients