Physordinose D
PubChem CID: 46872117
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| Compound Synonyms | Physordinose D, ((2R,3R,4S,5R,6R)-2-((2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl) dodecanoate, [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate, CHEMBL1173479 |
|---|---|
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 709.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C28H52O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | APUQGTNFGFBPEX-ZRVLSRDKSA-N |
| Fcsp3 | 0.9642857142857144 |
| Logs | -3.357 |
| Rotatable Bond Count | 20.0 |
| Logd | 2.401 |
| Compound Name | Physordinose D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.346 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.346 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 580.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.577414400000002 |
| Inchi | InChI=1S/C28H52O12/c1-4-5-6-7-8-9-10-11-12-13-21(32)38-25-24(36-16-18(2)3)22(33)19(14-29)37-27(25)40-28(17-31)26(35)23(34)20(15-30)39-28/h18-20,22-27,29-31,33-35H,4-17H2,1-3H3/t19-,20-,22-,23-,24+,25-,26+,27-,28+/m1/s1 |
| Smiles | CCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)CO)O)OCC(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Sordida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all