(2S,3S)-3-hydroxy-5,7-bis(hydroxymethyl)-2-methyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one
PubChem CID: 101324859
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| Compound Synonyms | 62043-52-1, DB-361994, (2S,3S)-6-[2-(Beta-D-GLUCOPYRANOSYLOXY)ETHYL]-2,3-DIHYDRO-3-HYDROXY-5,7-BIS(HYDROXYMETHYL)-2-METHYL-1H-INDEN-1-ONE |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 588.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3S)-3-hydroxy-5,7-bis(hydroxymethyl)-2-methyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.7 |
| Molecular Formula | C20H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PNKGBVHDQOACSM-JSDSSRPVSA-N |
| Fcsp3 | 0.65 |
| Logs | -1.121 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.636 |
| Compound Name | (2S,3S)-3-hydroxy-5,7-bis(hydroxymethyl)-2-methyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 428.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5064908000000006 |
| Inchi | InChI=1S/C20H28O10/c1-8-15(24)11-4-9(5-21)10(12(6-22)14(11)16(8)25)2-3-29-20-19(28)18(27)17(26)13(7-23)30-20/h4,8,13,15,17-24,26-28H,2-3,5-7H2,1H3/t8-,13+,15-,17+,18-,19+,20+/m0/s1 |
| Smiles | C[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)CO)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pteris Fauriei (Plant) Rel Props:Source_db:cmaup_ingredients