(1S,2R,5S,6S,7R,8S,11R)-11-(2-hydroxypropan-2-yl)-6-methyl-10-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxatricyclo[6.2.1.02,6]undecane-5-carboxylic acid
PubChem CID: 11005030
Connections displayed (default: 10).
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| Topological Polar Surface Area | 183.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 771.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2R,5S,6S,7R,8S,11R)-11-(2-hydroxypropan-2-yl)-6-methyl-10-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxatricyclo[6.2.1.02,6]undecane-5-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C21H32O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VGJYMRIOASNQIL-DFKMWCPOSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -1.829 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.21 |
| Compound Name | (1S,2R,5S,6S,7R,8S,11R)-11-(2-hydroxypropan-2-yl)-6-methyl-10-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxatricyclo[6.2.1.02,6]undecane-5-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.194 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 460.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6026512000000008 |
| Inchi | InChI=1S/C21H32O11/c1-20(2,29)11-10-7-4-5-8(17(26)27)21(7,3)16(15(11)31-18(10)28)32-19-14(25)13(24)12(23)9(6-22)30-19/h7-16,19,22-25,29H,4-6H2,1-3H3,(H,26,27)/t7-,8-,9-,10+,11-,12-,13+,14-,15+,16+,19+,21+/m1/s1 |
| Smiles | C[C@]12[C@H](CC[C@@H]1C(=O)O)[C@H]3[C@H]([C@@H]([C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC3=O)C(C)(C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Moniliforme (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dendrobium Nobile (Plant) Rel Props:Source_db:cmaup_ingredients