(1R,2S,5S,6R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-11-(methoxymethoxy)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-18-one
PubChem CID: 71567278
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| Compound Synonyms | CHEMBL2335032 |
|---|---|
| Topological Polar Surface Area | 57.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 910.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2S,5S,6R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-11-(methoxymethoxy)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-18-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C28H36O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XGKQKUAPPQLBQG-JODQAKCKSA-N |
| Fcsp3 | 0.6785714285714286 |
| Logs | -5.053 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.276 |
| Compound Name | (1R,2S,5S,6R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-11-(methoxymethoxy)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-18-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 452.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.285085412121213 |
| Inchi | InChI=1S/C28H36O5/c1-25-11-9-21(29)28(4)20-8-12-26(2)18(17-10-13-31-14-17)6-7-19(26)27(20,3)24(33-16-30-5)22(23(25)28)32-15-25/h7,9-11,13-14,18,20,22-24H,6,8,12,15-16H2,1-5H3/t18-,20-,22+,23-,24+,25-,26-,27-,28-/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]4([C@H]5[C@H]([C@H]([C@]3(C1=CC[C@H]2C6=COC=C6)C)OCOC)OC[C@@]5(C=CC4=O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chisocheton Ceramicus (Plant) Rel Props:Source_db:cmaup_ingredients