1-[2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-methylbutan-1-one
PubChem CID: 129863221
Connections displayed (default: 10).
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| Topological Polar Surface Area | 216.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 710.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 1-[2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-methylbutan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C23H34O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AWKJLCKLSFPZQK-VYTXDKMSSA-N |
| Fcsp3 | 0.6956521739130435 |
| Logs | -2.902 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.918 |
| Compound Name | 1-[2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-methylbutan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.2 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 518.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.963407733333334 |
| Inchi | InChI=1S/C23H34O13/c1-8(2)4-11(24)15-12(25)5-10(6-13(15)26)35-23-21(32)19(30)17(28)14(36-23)7-33-22-20(31)18(29)16(27)9(3)34-22/h5-6,8-9,14,16-23,25-32H,4,7H2,1-3H3/t9-,14+,16-,17+,18+,19-,20+,21+,22+,23+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C(=C3)O)C(=O)CC(C)C)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Peplus (Plant) Rel Props:Source_db:cmaup_ingredients