Rehmaglutin D
PubChem CID: 5320906
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| Compound Synonyms | Rehmaglutin D, 103744-84-9, (1R,4S,5R,6S,7R,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol, (2aS,4abeta,7abeta,7bbeta)-Octahydro-3alpha-chloro-2H-1,7-dioxacyclopenta[cd]indene-2abeta,4beta-diol, (1R,4S,5R,6S,7R,11S)-5-chloro-2,10-dioxatricyclo(5.3.1.04,11)undecane-4,6-diol, AKOS032962282, CS-0148671 |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 261.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,4S,5R,6S,7R,11S)-5-chloro-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,6-diol |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Molecular Formula | C9H13ClO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OFZRLVSQPBQNQB-FJYMVOSHSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.845 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.066 |
| Compound Name | Rehmaglutin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.05 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.05 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 220.65 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9119423999999998 |
| Inchi | InChI=1S/C9H13ClO4/c10-7-6(11)4-1-2-13-8-5(4)9(7,12)3-14-8/h4-8,11-12H,1-3H2/t4-,5-,6+,7-,8-,9-/m1/s1 |
| Smiles | C1CO[C@H]2[C@H]3[C@@H]1[C@@H]([C@H]([C@]3(CO2)O)Cl)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Anomala (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients