[(2S)-2-tetradecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-hexadec-9-enoate
PubChem CID: 162987936
Connections displayed (default: 10).
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| Topological Polar Surface Area | 152.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 822.0 |
| 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)-hexadec-9-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 10.4 |
| Molecular Formula | C39H72O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JAFVMXDCSLRPHA-JYKGBUINSA-N |
| Fcsp3 | 0.8974358974358975 |
| Logs | -3.32 |
| Rotatable Bond Count | 34.0 |
| Logd | 4.468 |
| Compound Name | [(2S)-2-tetradecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-hexadec-9-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 700.513 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 700.513 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 701.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.513068999999994 |
| Inchi | InChI=1S/C39H72O10/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-34(41)46-30-32(31-47-39-38(45)37(44)36(43)33(29-40)49-39)48-35(42)28-26-24-22-20-17-14-12-10-8-6-4-2/h13,15,32-33,36-40,43-45H,3-12,14,16-31H2,1-2H3/b15-13-/t32-,33-,36+,37+,38-,39-/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\CCCCCC |
| 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