Pyrolaside A
PubChem CID: 11238460
Connections displayed (default: 10).
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| Compound Synonyms | Pyrolaside A, 868632-29-5 |
|---|---|
| Topological Polar Surface Area | 239.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 741.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[4-hydroxy-3-[2-hydroxy-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 | -0.8 |
| Molecular Formula | C26H34O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LDPBYJGDALCXJX-UCSFQTCVSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -2.551 |
| Rotatable Bond Count | 7.0 |
| Logd | -1.82 |
| Compound Name | Pyrolaside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.195 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 570.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6648728000000013 |
| Inchi | InChI=1S/C26H34O14/c1-9-3-11(37-25-23(35)21(33)19(31)15(7-27)39-25)5-13(17(9)29)14-6-12(4-10(2)18(14)30)38-26-24(36)22(34)20(32)16(8-28)40-26/h3-6,15-16,19-36H,7-8H2,1-2H3/t15-,16-,19-,20-,21+,22+,23-,24-,25-,26-/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)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pyrola Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients