methyl (1R,4aS,6R,7S,7aR)-4a,6,7-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: 6325498
Connections displayed (default: 10).
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| Topological Polar Surface Area | 196.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1R,4aS,6R,7S,7aR)-4a,6,7-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 | 0.0 |
| Xlogp | -3.1 |
| Molecular Formula | C17H26O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VFYACENSDOLJGQ-MFOMSHGJSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -1.542 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.935 |
| Compound Name | methyl (1R,4aS,6R,7S,7aR)-4a,6,7-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 | 422.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 422.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.1505746000000006 |
| Inchi | InChI=1S/C17H26O12/c1-16(24)8(19)3-17(25)6(13(23)26-2)5-27-15(12(16)17)29-14-11(22)10(21)9(20)7(4-18)28-14/h5,7-12,14-15,18-22,24-25H,3-4H2,1-2H3/t7-,8-,9-,10+,11-,12+,14+,15-,16-,17-/m1/s1 |
| Smiles | C[C@]1([C@@H](C[C@@]2([C@H]1[C@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lamium Amplexicaule (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pinus Koraiensis (Plant) Rel Props:Source_db:cmaup_ingredients