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]octadecanamide
PubChem CID: 10169278
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL446472 |
|---|---|
| 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;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 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]octadecanamide |
| Prediction Hob | 0.0 |
| Xlogp | 10.7 |
| Molecular Formula | C42H79NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BLFKVICPDXPVLY-DVYLDPIQSA-N |
| Fcsp3 | 0.8809523809523809 |
| Logs | -2.231 |
| Rotatable Bond Count | 34.0 |
| Logd | 4.979 |
| Compound Name | 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]octadecanamide |
| 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 | -8.865670399999997 |
| Inchi | InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,28,30,34-40,42,44-49H,3-19,21,23-27,29,31-33H2,1-2H3,(H,43,50)/b22-20+,30-28+/t34-,35+,36?,37+,38+,39-,40+,42+/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCCC(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 Arisaema Caudatum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
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FOUND_INto/from Arisaema Tuberculatum (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Reference: