[(2S)-2-tetradecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
PubChem CID: 163097802
Connections displayed (default: 10).
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| Topological Polar Surface Area | 152.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 852.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S)-2-tetradecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 11.5 |
| Molecular Formula | C41H76O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GKOXPFKGHQSVDI-YHQHXGDBSA-N |
| Fcsp3 | 0.902439024390244 |
| Logs | -3.12 |
| Rotatable Bond Count | 36.0 |
| Logd | 4.584 |
| Compound Name | [(2S)-2-tetradecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 728.544 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 728.544 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 729.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.241703799999996 |
| Inchi | InChI=1S/C41H76O10/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(43)48-32-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)50-37(44)30-28-26-24-22-19-14-12-10-8-6-4-2/h16-17,34-35,38-42,45-47H,3-15,18-33H2,1-2H3/b17-16-/t34-,35-,38+,39+,40-,41-/m1/s1 |
| Smiles | CCCCCCCCCCCCCC(=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\CCCCCCCC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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