Smilaside F
PubChem CID: 11658000
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| Compound Synonyms | SMILASIDE F, ((2S,3S,4R,5R)-2-((2R,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl)oxy-4-hydroxy-5-(((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxymethyl)-3-((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxyoxolan-2-yl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, [(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, CHEMBL500983, 870296-15-4 |
|---|---|
| Topological Polar Surface Area | 290.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1650.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C44H46O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QHZJEIGSGZHOHS-ZSXKYDPFSA-N |
| Fcsp3 | 0.3409090909090909 |
| Logs | -3.682 |
| Rotatable Bond Count | 22.0 |
| Logd | 2.164 |
| Compound Name | Smilaside F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 894.258 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 894.258 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 894.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.719083400000002 |
| Inchi | InChI=1S/C44H46O20/c1-24(45)57-21-33-38(53)40(55)41(60-25(2)46)43(61-33)64-44(23-59-36(51)17-9-26-4-12-29(47)13-5-26)42(62-37(52)19-10-27-6-14-30(48)15-7-27)39(54)34(63-44)22-58-35(50)18-11-28-8-16-31(49)32(20-28)56-3/h4-20,33-34,38-43,47-49,53-55H,21-23H2,1-3H3/b17-9+,18-11+,19-10+/t33-,34-,38-,39-,40+,41-,42+,43-,44+/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)OC(=O)/C=C/C4=CC=C(C=C4)O)COC(=O)/C=C/C5=CC=C(C=C5)O)OC(=O)C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Smilax China (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all