(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID: 145976495
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4202933 |
|---|---|
| Topological Polar Surface Area | 226.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 961.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C32H44O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NXMBHOCSLRXODB-HOUMTNNSSA-N |
| Fcsp3 | 0.625 |
| Logs | -2.511 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.089 |
| Compound Name | (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 668.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 668.268 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 668.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6520079702127703 |
| Inchi | InChI=1S/C32H44O15/c1-14-23(35)25(37)27(39)31(45-14)44-13-22-24(36)26(38)28(40)32(46-22)43-12-18-17-9-15(5-4-8-33)10-21(42-3)30(17)47-29(18)16-6-7-19(34)20(11-16)41-2/h6-7,9-11,14,18,22-29,31-40H,4-5,8,12-13H2,1-3H3/t14-,18-,22+,23-,24+,25+,26-,27+,28+,29+,31+,32+/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)OC[C@@H]3[C@H](OC4=C3C=C(C=C4OC)CCCO)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients