(3R,3aR,6E,9S,10E,11aR)-3-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
PubChem CID: 102317241
Connections displayed (default: 10).
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| Topological Polar Surface Area | 166.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 721.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3R,3aR,6E,9S,10E,11aR)-3-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C21H32O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDSFNHPEWCEHFB-GLEOMNHJSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -2.622 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.27 |
| Compound Name | (3R,3aR,6E,9S,10E,11aR)-3-hydroxy-6-(hydroxymethyl)-3,10-dimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 444.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -1.1095574000000012 |
| Inchi | InChI=1S/C21H32O10/c1-10-7-14-12(21(2,28)20(27)31-14)5-3-11(8-22)4-6-13(10)29-19-18(26)17(25)16(24)15(9-23)30-19/h4,7,12-19,22-26,28H,3,5-6,8-9H2,1-2H3/b10-7+,11-4+/t12-,13+,14-,15-,16-,17+,18-,19-,21-/m1/s1 |
| Smiles | C/C/1=C\[C@@H]2[C@@H](CC/C(=C\C[C@@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/CO)[C@@](C(=O)O2)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients