(1S,2R,6S,7R,8S,10R,13R)-2,7,8-trihydroxy-6-(hydroxymethyl)-7,13-dimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one
PubChem CID: 73352408
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| Compound Synonyms | CHEMBL2431476 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 566.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2R,6S,7R,8S,10R,13R)-2,7,8-trihydroxy-6-(hydroxymethyl)-7,13-dimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.8 |
| Molecular Formula | C15H22O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NBNBQHLNNLPHLN-YZLMLSIOSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -3.448 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.123 |
| Compound Name | (1S,2R,6S,7R,8S,10R,13R)-2,7,8-trihydroxy-6-(hydroxymethyl)-7,13-dimethyl-4,9-dioxatetracyclo[6.5.1.01,10.06,10]tetradecan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 314.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1936707999999998 |
| Inchi | InChI=1S/C15H22O7/c1-8-3-4-14-12(6-16)7-21-10(18)9(17)13(8,14)5-15(20,22-14)11(12,2)19/h8-9,16-17,19-20H,3-7H2,1-2H3/t8-,9+,11-,12+,13+,14+,15+/m1/s1 |
| Smiles | C[C@@H]1CC[C@]23[C@@]14C[C@](O2)([C@]([C@@]3(COC(=O)[C@@H]4O)CO)(C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Majus (Plant) Rel Props:Source_db:cmaup_ingredients