(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-11-en-2-yl]-2-hydroxyhexadecanamide
PubChem CID: 90862033
Connections displayed (default: 10).
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| Topological Polar Surface Area | 189.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 848.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-11-en-2-yl]-2-hydroxyhexadecanamide |
| Prediction Hob | 0.0 |
| Xlogp | 9.0 |
| Molecular Formula | C40H77NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CDRUYXCOLRASFI-LDIHZWHXSA-N |
| Fcsp3 | 0.925 |
| Logs | -2.895 |
| Rotatable Bond Count | 33.0 |
| Logd | 4.477 |
| Compound Name | (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-11-en-2-yl]-2-hydroxyhexadecanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 731.555 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 731.555 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 732.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.053428599999997 |
| Inchi | InChI=1S/C40H77NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(43)35(45)31(30-50-40-38(48)37(47)36(46)34(29-42)51-40)41-39(49)33(44)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,31-38,40,42-48H,3-12,14,16-30H2,1-2H3,(H,41,49)/t31-,32+,33+,34+,35-,36+,37-,38+,40+/m0/s1 |
| Smiles | CCCCCCCCCCCCCC[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@@H](CCCCCCC=CCCCCCC)O)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