Physordinose C
PubChem CID: 46872116
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| Compound Synonyms | Physordinose C, ((2R,3R,4S,5R,6R)-2-((2S,3S,4S,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(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)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate, CHEMBL1171817 |
|---|---|
| Topological Polar Surface Area | 191.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 811.0 |
| 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)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(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 | C30H54O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WCUYNFHBYFOUKI-UTGHZIEOSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -3.705 |
| Rotatable Bond Count | 22.0 |
| Logd | 2.755 |
| Compound Name | Physordinose C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.356 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 622.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.718643800000002 |
| Inchi | InChI=1S/C30H54O13/c1-5-6-7-8-9-10-11-12-13-14-23(34)41-27-26(38-17-19(2)3)24(35)21(15-31)40-29(27)43-30(18-39-20(4)33)28(37)25(36)22(16-32)42-30/h19,21-22,24-29,31-32,35-37H,5-18H2,1-4H3/t21-,22-,24-,25-,26+,27-,28+,29-,30+/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)COC(=O)C)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