[(2S,3S,4R,5R,6R)-5-acetyloxy-3-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methoxy-4-(3-oxoprop-1-enyl)phenoxy]oxan-2-yl]methoxy]oxan-4-yl] acetate
PubChem CID: 162939255
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| Topological Polar Surface Area | 197.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 881.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3S,4R,5R,6R)-5-acetyloxy-3-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methoxy-4-(3-oxoprop-1-enyl)phenoxy]oxan-2-yl]methoxy]oxan-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C26H34O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KGRNBCOVONOWLX-KGQOKOFWSA-N |
| Fcsp3 | 0.5769230769230769 |
| Logs | -2.897 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.265 |
| Compound Name | [(2S,3S,4R,5R,6R)-5-acetyloxy-3-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-methoxy-4-(3-oxoprop-1-enyl)phenoxy]oxan-2-yl]methoxy]oxan-4-yl] acetate |
| 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 | 1.0 |
| Esol | -2.141972800000002 |
| Inchi | InChI=1S/C26H34O14/c1-12-19(30)23(37-13(2)28)24(38-14(3)29)26(36-12)35-11-18-20(31)21(32)22(33)25(40-18)39-16-8-7-15(6-5-9-27)10-17(16)34-4/h5-10,12,18-26,30-33H,11H2,1-4H3/t12-,18+,19-,20+,21-,22+,23+,24+,25+,26+/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=C(C=C(C=C3)C=CC=O)OC)O)O)O)OC(=O)C)OC(=O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coriaria Japonica (Plant) Rel Props:Source_db:cmaup_ingredients