(2S,3R,4S,5S,6R)-2-[4-[(2,7-dihydroxy-9,10-dihydrophenanthren-1-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 155524546
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| Compound Synonyms | CHEMBL4456613 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 684.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[4-[(2,7-dihydroxy-9,10-dihydrophenanthren-1-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C27H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FPCMKLQRNSMVCM-IURCNINISA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.168 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.287 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[4-[(2,7-dihydroxy-9,10-dihydrophenanthren-1-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 480.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.690452028571429 |
| Inchi | InChI=1S/C27H28O8/c28-13-23-24(31)25(32)26(33)27(35-23)34-17-5-1-14(2-6-17)11-21-20-7-3-15-12-16(29)4-8-18(15)19(20)9-10-22(21)30/h1-2,4-6,8-10,12,23-33H,3,7,11,13H2/t23-,24-,25+,26-,27-/m1/s1 |
| Smiles | C1CC2=C(C=CC(=C2CC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=C1C=C(C=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bletilla Striata (Plant) Rel Props:Source_db:cmaup_ingredients