Gynuramide II
PubChem CID: 76312320
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| Compound Synonyms | Gynuramide II, 295803-03-1, 52KEP8TZ2W, UNII-52KEP8TZ2W, (2S,3S,4R,8E)-2-N-(2'-Hydroxytetracosanoyl)heptadecasphinga-8-ene, (2S,3S,4R,8E)-2((2'R-2'-Hydroxylignoceranoylamino)octadec-8-ene-1,3,4-triol, (2R)-N-((1S,2S,3R,7E)-2,3-Dihydroxy-1-(hydroxymethyl)-7-heptadecen-1-yl)-2-hydroxytetracosanamide, Tetracosanamide, N-((1S,2S,3R,7E)-2,3-dihydroxy-1-(hydroxymethyl)-7-heptadecen-1-yl)-2-hydroxy-, (2R)-, Tetracosanamide, N-[(1S,2S,3R,7E)-2,3-dihydroxy-1-(hydroxymethyl)-7-heptadecen-1-yl]-2-hydroxy-, (2R)-, (2S,3S,4R,8E)-2[(2'R-2'-Hydroxylignoceranoylamino]octadec-8-ene-1,3,4-triol, CHEMBL2268778, AKOS040761811, FS-9726, CS-0024565, (2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]tetracosanamide |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 687.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]tetracosanamide |
| Prediction Hob | 0.0 |
| Xlogp | 14.9 |
| Molecular Formula | C42H83NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BIVGPKIBTGZJJH-BMAQVQEHSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -2.084 |
| Rotatable Bond Count | 38.0 |
| Logd | 5.383 |
| Compound Name | Gynuramide II |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 681.627 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 681.627 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 682.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -11.149793600000002 |
| Inchi | InChI=1S/C42H83NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h27,29,38-41,44-47H,3-26,28,30-37H2,1-2H3,(H,43,48)/b29-27+/t38-,39+,40+,41-/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO)[C@@H]([C@@H](CCC/C=C/CCCCCCCCC)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients