(2R)-2-hydroxy-N-[(2S,3R,4E,8Z)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]pentadecanamide
PubChem CID: 145976600
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| Compound Synonyms | CHEMBL4205232 |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 841.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R)-2-hydroxy-N-[(2S,3R,4E,8Z)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]pentadecanamide |
| Prediction Hob | 0.0 |
| Xlogp | 9.1 |
| Molecular Formula | C39H73NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NHVGKAGJOWJYCD-WOWLJWBSSA-N |
| Fcsp3 | 0.8717948717948718 |
| Logs | -2.609 |
| Rotatable Bond Count | 31.0 |
| Logd | 4.437 |
| Compound Name | (2R)-2-hydroxy-N-[(2S,3R,4E,8Z)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]pentadecanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 699.529 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 699.529 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 700.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -8.049768199999999 |
| Inchi | InChI=1S/C39H73NO9/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(42)31(30-48-39-37(46)36(45)35(44)34(29-41)49-39)40-38(47)33(43)28-26-24-22-20-17-14-12-10-8-6-4-2/h18-19,25,27,31-37,39,41-46H,3-17,20-24,26,28-30H2,1-2H3,(H,40,47)/b19-18-,27-25+/t31-,32+,33+,34+,35+,36-,37+,39+/m0/s1 |
| Smiles | CCCCCCCCCCCCC[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=C/CC/C=C\CCCCCCCCC)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients