(2S,3R,4S,5S,6R)-2-[[(3R)-3-[3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 15689653
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| Topological Polar Surface Area | 226.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 899.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(3R)-3-[3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C29H38O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NHOPAJCVMDIGBN-MEPKZADGSA-N |
| Fcsp3 | 0.5862068965517241 |
| Logs | -2.448 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.055 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[[(3R)-3-[3,4-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.221 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 626.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.891787781818184 |
| Inchi | InChI=1S/C29H38O15/c1-38-16-6-5-15(26(27(16)39-2)44-29-25(37)23(35)21(33)19(10-31)43-29)13-7-12-3-4-14(8-17(12)40-11-13)41-28-24(36)22(34)20(32)18(9-30)42-28/h3-6,8,13,18-25,28-37H,7,9-11H2,1-2H3/t13-,18+,19+,20+,21+,22-,23-,24+,25+,28+,29-/m0/s1 |
| Smiles | COC1=C(C(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC |
| 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