methyl (4Z,6S,8E,10E,13R)-6-hydroxy-11-methyl-15-oxo-8-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8,10-tetraene-5-carboxylate
PubChem CID: 46938959
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 679.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (4Z,6S,8E,10E,13R)-6-hydroxy-11-methyl-15-oxo-8-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8,10-tetraene-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C21H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YQXSXPBPDWRFHK-LXIPXPQRSA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -3.899 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.971 |
| Compound Name | methyl (4Z,6S,8E,10E,13R)-6-hydroxy-11-methyl-15-oxo-8-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8,10-tetraene-5-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.05029 |
| Inchi | InChI=1S/C21H28O5/c1-13(2)15-9-8-14(3)10-17-11-16(20(23)26-17)6-5-7-18(19(22)12-15)21(24)25-4/h7-9,11,13,17,19,22H,5-6,10,12H2,1-4H3/b14-8+,15-9+,18-7-/t17-,19+/m1/s1 |
| Smiles | C/C/1=C\C=C(/C[C@@H](/C(=C/CCC2=C[C@@H](C1)OC2=O)/C(=O)OC)O)\C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hymenocallis Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients