Pyrolaside B
PubChem CID: 11182040
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| Compound Synonyms | Pyrolaside B, 868632-32-0, (2S,3R,4S,5S,6R)-2-[4-hydroxy-3-[2-[2-hydroxy-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-(4-hydroxy-3-(2-(2-hydroxy-3-methyl-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenoxy)-3-methyl-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)-5-methylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, CHEBI:66798, Q27135430 |
|---|---|
| Topological Polar Surface Area | 348.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[4-hydroxy-3-[2-[2-hydroxy-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C39H50O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RASVJEQOJWZGLV-BFXGSULESA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -1.992 |
| Rotatable Bond Count | 12.0 |
| Logd | -0.451 |
| Compound Name | Pyrolaside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 854.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 854.284 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 854.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9272096000000043 |
| Inchi | InChI=1S/C39H50O21/c1-13-4-16(54-37-33(51)30(48)27(45)22(10-40)58-37)7-19(25(13)43)20-8-17(55-38-34(52)31(49)28(46)23(11-41)59-38)6-15(3)36(20)57-21-9-18(5-14(2)26(21)44)56-39-35(53)32(50)29(47)24(12-42)60-39/h4-9,22-24,27-35,37-53H,10-12H2,1-3H3/t22-,23-,24-,27-,28-,29-,30+,31+,32+,33-,34-,35-,37-,38-,39-/m1/s1 |
| Smiles | CC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)OC4=C(C(=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pyrola Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all