(1S,4S,7R,9S,10S,11R,13S,15R)-7-(furan-3-yl)-9-methyl-6,12,17-trioxapentacyclo[8.8.0.01,15.04,9.011,13]octadecane-5,16-dione
PubChem CID: 101022941
Connections displayed (default: 10).
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| Topological Polar Surface Area | 78.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 677.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,4S,7R,9S,10S,11R,13S,15R)-7-(furan-3-yl)-9-methyl-6,12,17-trioxapentacyclo[8.8.0.01,15.04,9.011,13]octadecane-5,16-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C20H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BDWVNKPNDKVTME-BFFFHLOQSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.799 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.756 |
| Compound Name | (1S,4S,7R,9S,10S,11R,13S,15R)-7-(furan-3-yl)-9-methyl-6,12,17-trioxapentacyclo[8.8.0.01,15.04,9.011,13]octadecane-5,16-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2975256923076928 |
| Inchi | InChI=1S/C20H22O6/c1-19-7-14(10-3-5-23-8-10)26-18(22)11(19)2-4-20-9-24-17(21)12(20)6-13-15(25-13)16(19)20/h3,5,8,11-16H,2,4,6-7,9H2,1H3/t11-,12+,13+,14-,15+,16+,19-,20-/m1/s1 |
| Smiles | C[C@@]12C[C@@H](OC(=O)[C@H]1CC[C@]34[C@H]2[C@@H]5[C@@H](O5)C[C@H]3C(=O)OC4)C6=COC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients