(2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]icosanamide
PubChem CID: 10771481
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| Compound Synonyms | CHEMBL3121696 |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 918.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]icosanamide |
| Prediction Hob | 0.0 |
| Xlogp | 11.8 |
| Molecular Formula | C44H83NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DCBUKXJYPRDHOR-FCZHZXJDSA-N |
| Fcsp3 | 0.8863636363636364 |
| Logs | -2.028 |
| Rotatable Bond Count | 36.0 |
| Logd | 5.109 |
| Compound Name | (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]icosanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 769.607 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 769.607 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 770.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -9.861905200000002 |
| Inchi | InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-38(48)43(52)45-36(35-53-44-42(51)41(50)40(49)39(34-46)54-44)37(47)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h22,24,30,32,36-42,44,46-51H,3-21,23,25-29,31,33-35H2,1-2H3,(H,45,52)/b24-22+,32-30+/t36-,37+,38+,39+,40+,41-,42+,44+/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCCCC[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 Arisaema Amurense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Sauromatum Giganteum (Plant) Rel Props:Source_db:cmaup_ingredients