Swerilactone D
PubChem CID: 44520142
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| Compound Synonyms | Swerilactone D, hydroxy-methyl-dioxo-[?]carbaldehyde, (1S,2R,4R,14R,16S)-4-hydroxy-16-methyl-6,22-dioxo-3,7,15,21-tetraoxapentacyclo(12.8.0.01,18.02,11.05,10)docosa-5(10),11,17-triene-17-carbaldehyde, (1S,2R,4R,14R,16S)-4-hydroxy-16-methyl-6,22-dioxo-3,7,15,21-tetraoxapentacyclo[12.8.0.01,18.02,11.05,10]docosa-5(10),11,17-triene-17-carbaldehyde, (6aR,8S,13aS,13bR,15R)-15-Hydroxy-8-methyl-1,13-dioxo-4,6,10,11,13b,15-hexahydro-1H,3H,6aH,8H-pyrano[3,4-c]pyrano[3',4':3,4]pyrano[2,3-h]chromene-9-carbaldehyde |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 881.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2R,4R,14R,16S)-4-hydroxy-16-methyl-6,22-dioxo-3,7,15,21-tetraoxapentacyclo[12.8.0.01,18.02,11.05,10]docosa-5(10),11,17-triene-17-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | -1.5 |
| Molecular Formula | C20H20O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DZCDYYFHKCFANT-BRODWCTASA-N |
| Fcsp3 | 0.55 |
| Logs | -3.803 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.119 |
| Compound Name | Swerilactone D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 388.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2243064000000008 |
| Inchi | InChI=1S/C20H20O8/c1-9-12(8-21)13-5-7-26-19(24)20(13)14(27-9)3-2-11-10-4-6-25-17(22)15(10)18(23)28-16(11)20/h2,8-9,14,16,18,23H,3-7H2,1H3/t9-,14+,16+,18+,20-/m0/s1 |
| Smiles | C[C@H]1C(=C2CCOC(=O)[C@]23[C@H](O1)CC=C4[C@H]3O[C@H](C5=C4CCOC5=O)O)C=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leontice Leontopetalum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swertia Leducii (Plant) Rel Props:Source_db:cmaup_ingredients