(1S,4aS,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,7a-dihydrocyclopenta[c]pyran-5-one
PubChem CID: 162858355
Connections displayed (default: 10).
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| Topological Polar Surface Area | 225.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 848.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,4aS,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,7a-dihydrocyclopenta[c]pyran-5-one |
| Prediction Hob | 0.0 |
| Xlogp | -3.9 |
| Molecular Formula | C21H30O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VIEGIQFDBMKKSH-OPQRKNSLSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -2.188 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.979 |
| Compound Name | (1S,4aS,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,7a-dihydrocyclopenta[c]pyran-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.164 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 506.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.12073340000000055 |
| Inchi | InChI=1S/C21H30O14/c1-7-4-10(24)21(35-20-17(30)15(28)13(26)9(6-23)33-20)2-3-31-18(11(7)21)34-19-16(29)14(27)12(25)8(5-22)32-19/h2-4,8-9,11-20,22-23,25-30H,5-6H2,1H3/t8-,9+,11+,12-,13+,14+,15+,16-,17+,18+,19+,20+,21-/m1/s1 |
| Smiles | CC1=CC(=O)[C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@H]([C@H]([C@H]([C@@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Betonica Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients