(1R,2S,4S,5R,8S,9R,12S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-3,7,10-trioxapentacyclo[6.4.1.19,12.02,4.05,13]tetradecane-6,11-dione
PubChem CID: 11920962
Connections displayed (default: 10).
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| Topological Polar Surface Area | 106.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 629.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2S,4S,5R,8S,9R,12S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-3,7,10-trioxapentacyclo[6.4.1.19,12.02,4.05,13]tetradecane-6,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | -1.0 |
| Molecular Formula | C15H18O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BNMDTQMFJGEHPC-HJFOEXJISA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.018 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.185 |
| Compound Name | (1R,2S,4S,5R,8S,9R,12S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-3,7,10-trioxapentacyclo[6.4.1.19,12.02,4.05,13]tetradecane-6,11-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 310.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0489724000000005 |
| Inchi | InChI=1S/C15H18O7/c1-13(2,18)4-5-11(16)21-7(4)9-14(3)6(12(17)22-9)8-10(20-8)15(5,14)19/h4-10,18-19H,1-3H3/t4-,5+,6+,7+,8-,9+,10-,14+,15-/m0/s1 |
| Smiles | C[C@]12[C@@H]3[C@H]4[C@@H]([C@]1([C@@H]5[C@@H]([C@H]([C@H]2OC3=O)OC5=O)C(C)(C)O)O)O4 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Nitens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swertia Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients