(2S,3R,4S,5S,6R)-2-[5-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2,3-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 15689654
Connections displayed (default: 10).
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| Topological Polar Surface Area | 247.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 931.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[5-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2,3-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C29H38O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SRVGYVIWVOOXQO-BKCJKFSYSA-N |
| Fcsp3 | 0.5862068965517241 |
| Logs | -2.246 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.324 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[5-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2,3-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 642.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 642.216 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 642.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7596967333333358 |
| Inchi | InChI=1S/C29H38O16/c1-39-26-16(42-28-23(37)21(35)19(33)17(8-30)43-28)7-14(12-5-11-3-4-13(32)6-15(11)41-10-12)25(27(26)40-2)45-29-24(38)22(36)20(34)18(9-31)44-29/h3-4,6-7,12,17-24,28-38H,5,8-10H2,1-2H3/t12-,17+,18+,19+,20+,21-,22-,23+,24+,28+,29-/m0/s1 |
| Smiles | COC1=C(C=C(C(=C1OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H]3CC4=C(C=C(C=C4)O)OC3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Mongholicus (Plant) Rel Props:Source_db:cmaup_ingredients