(3S,3aR,4S,6E,9R,10E,11aR)-4-hydroxy-3,6,10-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
PubChem CID: 163190264
Connections displayed (default: 10).
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,3aR,4S,6E,9R,10E,11aR)-4-hydroxy-3,6,10-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C21H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JSOWYWSOJSNXRV-JAQDGVEHSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -1.861 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.318 |
| Compound Name | (3S,3aR,4S,6E,9R,10E,11aR)-4-hydroxy-3,6,10-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 428.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -1.8386636000000003 |
| Inchi | InChI=1S/C21H32O9/c1-9-4-5-13(29-21-19(26)18(25)17(24)15(8-22)30-21)10(2)7-14-16(12(23)6-9)11(3)20(27)28-14/h4,7,11-19,21-26H,5-6,8H2,1-3H3/b9-4+,10-7+/t11-,12-,13+,14+,15+,16+,17+,18-,19+,21+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H](C/C(=C/C[C@H](/C(=C/[C@H]2OC1=O)/C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dianthus Versicolor (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hypericum Foliosum (Plant) Rel Props:Source_db:cmaup_ingredients