(2S,4R,6S,12R)-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-triene-15-carbaldehyde
PubChem CID: 44583997
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| Compound Synonyms | CHEMBL518246 |
|---|---|
| Topological Polar Surface Area | 69.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 638.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,4R,6S,12R)-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-triene-15-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C20H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CDYDRAISDJZNIZ-VTCYDRLCSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.928 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.4 |
| Compound Name | (2S,4R,6S,12R)-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-triene-15-carbaldehyde |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8562242000000007 |
| Inchi | InChI=1S/C20H22O5/c1-11(2)12-4-5-13-6-15(23-19(13)22)9-20(3)18(25-20)17-8-14(10-21)16(7-12)24-17/h6,8,10,12,15,18H,1,4-5,7,9H2,2-3H3/t12-,15-,18-,20-/m1/s1 |
| Smiles | CC(=C)[C@@H]1CCC2=C[C@H](C[C@@]3([C@H](O3)C4=CC(=C(C1)O4)C=O)C)OC2=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Walujewii (Plant) Rel Props:Source_db:cmaup_ingredients