(1S,2R,6S,10S,12R,14R,16R,18S)-16-(furan-3-yl)-18-methyl-8,13,15-trioxapentacyclo[10.5.1.01,14.02,10.06,10]octadec-3-en-7-one
PubChem CID: 137636918
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| Compound Synonyms | CHEMBL4064062 |
|---|---|
| Topological Polar Surface Area | 57.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 646.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2R,6S,10S,12R,14R,16R,18S)-16-(furan-3-yl)-18-methyl-8,13,15-trioxapentacyclo[10.5.1.01,14.02,10.06,10]octadec-3-en-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C20H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JQHRRMYSQRDDFZ-RMQXKSBMSA-N |
| Fcsp3 | 0.65 |
| Logs | -5.095 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.856 |
| Compound Name | (1S,2R,6S,10S,12R,14R,16R,18S)-16-(furan-3-yl)-18-methyl-8,13,15-trioxapentacyclo[10.5.1.01,14.02,10.06,10]octadec-3-en-7-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5505242000000012 |
| Inchi | InChI=1S/C20H22O5/c1-11-14-7-19-10-23-17(21)13(19)3-2-4-16(19)20(11)8-15(25-18(20)24-14)12-5-6-22-9-12/h2,4-6,9,11,13-16,18H,3,7-8,10H2,1H3/t11-,13-,14-,15-,16-,18-,19-,20-/m1/s1 |
| Smiles | C[C@@H]1[C@H]2C[C@@]34COC(=O)[C@H]3CC=C[C@H]4[C@@]15C[C@@H](O[C@H]5O2)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