[(3S,4R,8R,9E)-15-hydroxy-5-methylidene-6-oxo-7,14,16-trioxatetracyclo[8.4.3.01,13.04,8]heptadec-9-en-3-yl] 2-methylpropanoate
PubChem CID: 171121362
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| Compound Synonyms | VERNOMYGDIN |
|---|---|
| Topological Polar Surface Area | 94.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 681.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3S,4R,8R,9E)-15-hydroxy-5-methylidene-6-oxo-7,14,16-trioxatetracyclo[8.4.3.01,13.04,8]heptadec-9-en-3-yl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C19H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XFUPYBHPEVBTJS-CFTDVZOMSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -2.89 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.39 |
| Compound Name | [(3S,4R,8R,9E)-15-hydroxy-5-methylidene-6-oxo-7,14,16-trioxatetracyclo[8.4.3.01,13.04,8]heptadec-9-en-3-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.537542800000001 |
| Inchi | InChI=1S/C19H24O7/c1-9(2)16(20)25-13-7-19-14(26-19)5-4-11(8-23-18(19)22)6-12-15(13)10(3)17(21)24-12/h6,9,12-15,18,22H,3-5,7-8H2,1-2H3/b11-6+/t12-,13+,14?,15+,18?,19?/m1/s1 |
| Smiles | CC(C)C(=O)O[C@H]1CC23C(O2)CC/C(=C\[C@@H]4[C@@H]1C(=C)C(=O)O4)/COC3O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asteraceae (Plant) Rel Props:Source_db:cmaup_ingredients