(2S,3R,4S,5S,6R)-2-[4-[(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 162961558
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| Topological Polar Surface Area | 149.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[4-[(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C28H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UYBXSAYNPDHMBB-TWHDSSIESA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -4.701 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.581 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[4-[(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 510.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.777441800000003 |
| Inchi | InChI=1S/C28H30O9/c1-35-22-12-21(31)20(19-8-4-15-11-16(30)5-9-18(15)24(19)22)10-14-2-6-17(7-3-14)36-28-27(34)26(33)25(32)23(13-29)37-28/h2-3,5-7,9,11-12,23,25-34H,4,8,10,13H2,1H3/t23-,25-,26+,27-,28-/m1/s1 |
| Smiles | COC1=C2C(=C(C(=C1)O)CC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CCC5=C2C=CC(=C5)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients