(2R,3R,4S,5R,6R)-2-[[(1S,4aR,5R,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 6325883
Connections displayed (default: 10).
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| Topological Polar Surface Area | 228.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 754.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2R,3R,4S,5R,6R)-2-[[(1S,4aR,5R,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -3.8 |
| Molecular Formula | C21H34O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PKGQELPPZCMQGJ-LQPHVJJUSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -1.237 |
| Rotatable Bond Count | 6.0 |
| Logd | -1.14 |
| Compound Name | (2R,3R,4S,5R,6R)-2-[[(1S,4aR,5R,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.195 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 510.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.22763180000000094 |
| Inchi | InChI=1S/C21H34O14/c1-21(30)4-8(32-19-16(28)14(26)12(24)9(5-22)33-19)7-2-3-31-18(11(7)21)35-20-17(29)15(27)13(25)10(6-23)34-20/h2-3,7-20,22-30H,4-6H2,1H3/t7-,8+,9+,10+,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-,21?/m0/s1 |
| Smiles | CC1(C[C@H]([C@H]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)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients