[(10S)-5,9-Epoxy-6beta,16-dihydroxygrayanotoxan-3beta-yl]beta-D-glucopyranoside
PubChem CID: 21672164
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| Compound Synonyms | CHEMBL4476762, [(10S)-5,9-Epoxy-6beta,16-dihydroxygrayanotoxan-3beta-yl]beta-D-glucopyranoside, 74285-17-9 |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 883.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(1R,2R,4R,6R,7R,10R,11S,12S,14S)-2,6-dihydroxy-6,11,15,15-tetramethyl-16-oxapentacyclo[8.5.1.14,7.01,12.04,10]heptadecan-14-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Is Pains | False |
| Molecular Formula | C26H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KAJCSJKPPLRWPG-NUTWDAEISA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 3.0 |
| Compound Name | [(10S)-5,9-Epoxy-6beta,16-dihydroxygrayanotoxan-3beta-yl]beta-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.283 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 498.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 498.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.865700600000001 |
| Inchi | InChI=1S/C26H42O9/c1-12-14-7-17(34-21-20(31)19(30)18(29)15(10-27)33-21)22(2,3)26(14)16(28)9-24-8-13(23(4,32)11-24)5-6-25(12,24)35-26/h12-21,27-32H,5-11H2,1-4H3/t12-,13+,14-,15+,16+,17-,18+,19-,20+,21-,23+,24+,25+,26-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2C[C@@H](C([C@@]23[C@@H](C[C@]45[C@@]1(O3)CC[C@H](C4)[C@](C5)(C)O)O)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Micranthum (Plant) Rel Props:Source_db:cmaup_ingredients