(2R)-2-hydroxy-N-[(3R,4E,8Z)-3-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide
PubChem CID: 6450042
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Soya-cerebroside II, UNII-BCY9V8R8VR, 115074-93-6, (2R)-2-hydroxy-N-[(3R,4E,8Z)-3-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide, BCY9V8R8VR, Hexadecanamide, N-(1-((beta-D-glucopyranosyloxy)methyl)-2-hydroxy-3,7-heptadecadienyl)-2-hydroxy-, (1S-(1R*(S*),2S*,3E,7Z))-, AKOS032948734, F92880 |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 857.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R)-2-hydroxy-N-[(3R,4E,8Z)-3-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide |
| Prediction Hob | 0.0 |
| Xlogp | 9.6 |
| Molecular Formula | C40H75NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HOMYIYLRRDTKAA-RZGXGQPASA-N |
| Fcsp3 | 0.875 |
| Logs | -5.641 |
| Rotatable Bond Count | 32.0 |
| Logd | 4.404 |
| Compound Name | (2R)-2-hydroxy-N-[(3R,4E,8Z)-3-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 713.544 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 713.544 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 714.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -8.410935599999997 |
| Inchi | InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,32-38,40,42-47H,3-18,21-25,27,29-31H2,1-2H3,(H,41,48)/b20-19-,28-26+/t32?,33-,34-,35-,36-,37+,38-,40+/m1/s1 |
| Smiles | CCCCCCCCCCCCCC[C@H](C(=O)NC(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 | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients