methyl (1S,3S,6S,7S,7aR)-6-hydroxy-3-methoxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID: 101085901
Connections displayed (default: 10).
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| Topological Polar Surface Area | 164.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 637.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1S,3S,6S,7S,7aR)-6-hydroxy-3-methoxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C18H28O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PSQQPRMLISSRFV-DWDSXHAQSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -1.099 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.203 |
| Compound Name | methyl (1S,3S,6S,7S,7aR)-6-hydroxy-3-methoxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 420.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6393482000000005 |
| Inchi | InChI=1S/C18H28O11/c1-6-8(20)4-7-10(6)17(28-16(26-3)11(7)15(24)25-2)29-18-14(23)13(22)12(21)9(5-19)27-18/h6,8-10,12-14,16-23H,4-5H2,1-3H3/t6-,8+,9-,10-,12-,13+,14-,16+,17+,18+/m1/s1 |
| Smiles | C[C@@H]1[C@H](CC2=C([C@H](O[C@H]([C@H]12)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)C(=O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phlomis Aurea (Plant) Rel Props:Source_db:cmaup_ingredients