5-Oxolasiodiplodin
PubChem CID: 398980
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| Compound Synonyms | 5-Oxolasiodiplodin, 215094-20-5, NSC709378, DTXSID60327987, CHEBI:209118, NSC-709378, (3S)-12-Hydroxy-14-methoxy-3-methyl-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclododecine-1,5(6H)-dione, (4S)-14-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-2,6-dione, 1H-2-Benzoxacyclododecin-1, 3,4,7,8,9,10-hexahydro-12-hydroxy-14-methoxy-3-methyl-, (3S)- |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 395.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-14-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-2,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C17H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | INSZIEBAMCBLFE-NSHDSACASA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -2.843 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.439 |
| Compound Name | 5-Oxolasiodiplodin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 306.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.752637781818182 |
| Inchi | InChI=1S/C17H22O5/c1-11-8-13(18)7-5-3-4-6-12-9-14(19)10-15(21-2)16(12)17(20)22-11/h9-11,19H,3-8H2,1-2H3/t11-/m0/s1 |
| Smiles | C[C@H]1CC(=O)CCCCCC2=C(C(=CC(=C2)O)OC)C(=O)O1 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phonus Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Prunus Serrulata (Plant) Rel Props:Source_db:cmaup_ingredients