Dracontioside A
PubChem CID: 10605054
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| Compound Synonyms | Dracontioside A, GUK88M98MZ, Glucosyl ceramide, dracontioside a-, 164201-42-7, (2R)-N-((1S,2R,3E,7Z)-1-((beta-D-Glucopyranosyloxy)methyl)-2-hydroxy-3,7-heptadecadien-1-yl)-2-hydroxyoctadecanamide, 1-o-beta-D-Glucopyranosyl-(2S,3R,4E,8Z)-2-((2R-hydroxyoctadecanoyl)amido)-4,8-octadecadien-1,3-diol, Octadecanamide, N-((1S,2R,3E,7Z)-1-((beta-D-glucopyranosyloxy)methyl)-2-hydroxy-3,7-heptadecadien-1-yl)-2-hydroxy-, (2R)-, UNII-GUK88M98MZ, CHEMBL3121698, (2R)-N-((1S,2R,3E,7Z)-1-((.BETA.-D-GLUCOPYRANOSYLOXY)METHYL)-2-HYDROXY-3,7-HEPTADECADIEN-1-YL)-2-HYDROXYOCTADECANAMIDE, 1-O-.BETA.-D-GLUCOPYRANOSYL-(2S,3R,4E,8Z)-2-((2R-HYDROXYOCTADECANOYL)AMIDO)-4,8-OCTADECADIEN-1,3-DIOL, OCTADECANAMIDE, N-((1S,2R,3E,7Z)-1-((.BETA.-D-GLUCOPYRANOSYLOXY)METHYL)-2-HYDROXY-3,7-HEPTADECADIEN-1-YL)-2-HYDROXY-, (2R)- |
|---|---|
| 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;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R)-2-hydroxy-N-[(2S,3R,4E,8Z)-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-XHLSDHSDSA-N |
| Fcsp3 | 0.8809523809523809 |
| Logs | -2.129 |
| Rotatable Bond Count | 34.0 |
| Logd | 4.68 |
| Compound Name | Dracontioside A |
| 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 | -9.139570399999997 |
| 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 | CCCCCCCCCCCCCCCC[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 Sauromatum Giganteum (Plant) Rel Props:Source_db:cmaup_ingredients