Mezzettiaside 2
PubChem CID: 10102009
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| Compound Synonyms | Mezzettiaside 2, ((2S,3S,4S,5R,6R)-4-((2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-((2S,3R,4R,5R,6S)-3,5-diacetyloxy-4-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl)oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl) hexanoate, [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-[(2S,3R,4R,5R,6S)-3,5-diacetyloxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate, CHEMBL452206, 135091-78-0 |
|---|---|
| Topological Polar Surface Area | 227.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-[(2S,3R,4R,5R,6S)-3,5-diacetyloxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C40H66O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SXBDWFAPSSAIPL-QBWWOGMWSA-N |
| Fcsp3 | 0.875 |
| Logs | -4.818 |
| Rotatable Bond Count | 26.0 |
| Logd | 2.942 |
| Compound Name | Mezzettiaside 2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 834.425 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 834.425 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 834.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.110489999999999 |
| Inchi | InChI=1S/C40H66O18/c1-10-12-14-15-16-18-20-48-38-30(47)34(32(22(4)49-38)56-28(45)19-17-13-11-2)57-40-37(55-27(9)44)36(33(23(5)51-40)53-25(7)42)58-39-35(54-26(8)43)29(46)31(21(3)50-39)52-24(6)41/h21-23,29-40,46-47H,10-20H2,1-9H3/t21-,22-,23-,29+,30+,31-,32-,33-,34-,35+,36+,37+,38+,39-,40-/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)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)OC(=O)C)O)OC(=O)C)OC(=O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mezzettia Leptopoda (Plant) Rel Props:Source_db:npass_chem_all