Mezzettiaside 11
PubChem CID: 10394451
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| Compound Synonyms | Mezzettiaside 11, ((2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-octoxy-4-((2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-3-yl) hexanoate, [(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-octoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] hexanoate, CHEMBL453334, 215668-80-7 |
|---|---|
| Topological Polar Surface Area | 162.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 927.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-octoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] hexanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C32H54O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZHVXITBCDFFAFT-LEJNOGAASA-N |
| Fcsp3 | 0.875 |
| Logs | -4.865 |
| Rotatable Bond Count | 22.0 |
| Logd | 3.409 |
| Compound Name | Mezzettiaside 11 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 646.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 646.356 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 646.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.535380200000002 |
| Inchi | InChI=1S/C32H54O13/c1-8-10-12-13-14-16-18-38-31-25(37)28(26(19(3)39-31)44-24(36)17-15-11-9-2)45-32-30(43-23(7)35)29(42-22(6)34)27(20(4)40-32)41-21(5)33/h19-20,25-32,37H,8-18H2,1-7H3/t19-,20-,25+,26-,27-,28-,29+,30+,31+,32-/m0/s1 |
| Smiles | CCCCCCCCO[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)OC(=O)CCCCC)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)OC(=O)C)OC(=O)C)OC(=O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mezzettia Leptopoda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all