(2R)-2-hydroxy-N-[(2S,3S)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,13-dien-2-yl]tetradecanamide
PubChem CID: 162870332
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 169.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 888.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R)-2-hydroxy-N-[(2S,3S)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,13-dien-2-yl]tetradecanamide |
| Prediction Hob | 0.0 |
| Xlogp | 10.7 |
| Molecular Formula | C42H79NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MOQQBSZILUXXBS-JAVALAMKSA-N |
| Fcsp3 | 0.8809523809523809 |
| Logs | -2.592 |
| Rotatable Bond Count | 34.0 |
| Logd | 4.81 |
| Compound Name | (2R)-2-hydroxy-N-[(2S,3S)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosa-4,13-dien-2-yl]tetradecanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 741.575 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 741.575 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 742.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -9.139570399999997 |
| Inchi | InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-35(45)34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)43-41(50)36(46)31-29-27-25-22-14-12-10-8-6-4-2/h16-17,28,30,34-40,42,44-49H,3-15,18-27,29,31-33H2,1-2H3,(H,43,50)/t34-,35-,36+,37+,38+,39-,40+,42+/m0/s1 |
| Smiles | CCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@H](C=CCCCCCCCC=CCCCCCCCC)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abies Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dregea Volubilis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Vigna Umbellata (Plant) Rel Props:Source_db:cmaup_ingredients