(1S,4aS,7aS)-7-[[(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
PubChem CID: 163022592
Connections displayed (default: 10).
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| Topological Polar Surface Area | 301.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (1S,4aS,7aS)-7-[[(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -4.5 |
| Molecular Formula | C32H42O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GNZMAPXPPORUIU-YGMSYUBSSA-N |
| Fcsp3 | 0.6875 |
| Logs | -1.038 |
| Rotatable Bond Count | 12.0 |
| Logd | -0.433 |
| Compound Name | (1S,4aS,7aS)-7-[[(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 730.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 730.232 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 730.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7116478000000035 |
| Inchi | InChI=1S/C32H42O19/c33-5-11-1-3-14-16(10-47-29(19(11)14)50-31-25(40)23(38)21(36)17(6-34)48-31)28(44)45-8-12-2-4-13-15(27(42)43)9-46-30(20(12)13)51-32-26(41)24(39)22(37)18(7-35)49-32/h1-2,9-10,13-14,17-26,29-41H,3-8H2,(H,42,43)/t13-,14-,17-,18-,19-,20-,21-,22-,23+,24+,25-,26-,29+,30+,31+,32+/m1/s1 |
| Smiles | C1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OCC4=CC[C@H]5[C@@H]4[C@@H](OC=C5C(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caragana Sinica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Genista Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Tanacetum Cinerariifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Tetragonia Tetragonioides (Plant) Rel Props:Source_db:cmaup_ingredients