(4S,4aS,6S,7S,7aR)-6-hydroxy-4,7-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one
PubChem CID: 101673678
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (4S,4aS,6S,7S,7aR)-6-hydroxy-4,7-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.6 |
| Molecular Formula | C16H26O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DBLVGADGVDUSHJ-RJYBRNOOSA-N |
| Fcsp3 | 0.9375 |
| Logs | -0.933 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.636 |
| Compound Name | (4S,4aS,6S,7S,7aR)-6-hydroxy-4,7-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 362.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8807250000000002 |
| Inchi | InChI=1S/C16H26O9/c1-6-7-3-10(18)16(2,8(7)5-23-14(6)22)25-15-13(21)12(20)11(19)9(4-17)24-15/h6-13,15,17-21H,3-5H2,1-2H3/t6-,7+,8-,9+,10-,11+,12-,13+,15-,16-/m0/s1 |
| Smiles | C[C@H]1[C@H]2C[C@@H]([C@@]([C@H]2COC1=O)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Patrinia Scabiosifolia (Plant) Rel Props:Source_db:cmaup_ingredients