methyl (1S,4aR,5S,6R,7R,7aS)-6-chloro-4a,5,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID: 101667556
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| Topological Polar Surface Area | 196.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 704.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (1S,4aR,5S,6R,7R,7aS)-6-chloro-4a,5,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -2.8 |
| Is Pains | False |
| Molecular Formula | C17H25ClO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YMUFZYYUSKBPQJ-BLLOBDDWSA-N |
| Fcsp3 | 0.8235294117647058 |
| Rotatable Bond Count | 5.0 |
| Compound Name | methyl (1S,4aR,5S,6R,7R,7aS)-6-chloro-4a,5,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.103 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 456.103 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 456.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5531336000000011 |
| Inchi | InChI=1S/C17H25ClO12/c1-16(25)10-15(30-14-9(22)8(21)7(20)6(3-19)29-14)28-4-5(13(24)27-2)17(10,26)12(23)11(16)18/h4,6-12,14-15,19-23,25-26H,3H2,1-2H3/t6-,7-,8+,9-,10-,11-,12-,14+,15+,16-,17+/m1/s1 |
| Smiles | C[C@]1([C@H]2[C@@H](OC=C([C@]2([C@@H]([C@H]1Cl)O)O)C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phlomoides Rotata (Plant) Rel Props:Source_db:cmaup_ingredients