[(2S)-2-tetradecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexadecanoate
PubChem CID: 50904898
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 | 781.0 |
| 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] hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 11.4 |
| Molecular Formula | C39H74O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKBIDVMLGPCBEK-VMCAWQEMSA-N |
| Fcsp3 | 0.9487179487179488 |
| Logs | -4.642 |
| Rotatable Bond Count | 35.0 |
| Logd | 4.452 |
| Compound Name | [(2S)-2-tetradecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 702.528 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 702.528 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 703.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.045468199999993 |
| Inchi | InChI=1S/C39H74O10/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/h32-33,36-40,43-45H,3-31H2,1-2H3/t32-,33-,36+,37+,38-,39-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCCCCCCCC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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