Physordinose B
PubChem CID: 46872009
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| Compound Synonyms | PHYSORDINOSE B, ((2R,3R,4S,5R,6R)-5-hydroxy-2-((2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropoxy)oxolan-2-yl)oxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl) dodecanoate, [(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropoxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate, CHEMBL1171816 |
|---|---|
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 782.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropoxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C32H60O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LDHCLCWQACPBNN-LPNXLYBNSA-N |
| Fcsp3 | 0.96875 |
| Logs | -4.251 |
| Rotatable Bond Count | 23.0 |
| Logd | 3.278 |
| Compound Name | Physordinose B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 636.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 636.408 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 636.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.558884000000002 |
| Inchi | InChI=1S/C32H60O12/c1-6-7-8-9-10-11-12-13-14-15-25(36)42-29-28(39-18-21(2)3)26(37)23(16-33)41-31(29)44-32(20-35)30(40-19-22(4)5)27(38)24(17-34)43-32/h21-24,26-31,33-35,37-38H,6-20H2,1-5H3/t23-,24-,26-,27-,28+,29-,30+,31-,32+/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)OCC(C)C)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