[(1R,3S,4R,8R,9E,13R,15S)-15-hydroxy-5-methylidene-6-oxo-7,14,16-trioxatetracyclo[8.4.3.01,13.04,8]heptadec-9-en-3-yl] 2-methylprop-2-enoate
PubChem CID: 23305151
Connections displayed (default: 10).
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| Topological Polar Surface Area | 94.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 723.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,3S,4R,8R,9E,13R,15S)-15-hydroxy-5-methylidene-6-oxo-7,14,16-trioxatetracyclo[8.4.3.01,13.04,8]heptadec-9-en-3-yl] 2-methylprop-2-enoate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Is Pains | False |
| Molecular Formula | C19H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZGXVZQZFVYSUDU-PUIMILAUSA-N |
| Fcsp3 | 0.5789473684210527 |
| Rotatable Bond Count | 3.0 |
| Compound Name | [(1R,3S,4R,8R,9E,13R,15S)-15-hydroxy-5-methylidene-6-oxo-7,14,16-trioxatetracyclo[8.4.3.01,13.04,8]heptadec-9-en-3-yl] 2-methylprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.137 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 362.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.4746436000000007 |
| Inchi | InChI=1S/C19H22O7/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/h6,12-15,18,22H,1,3-5,7-8H2,2H3/b11-6+/t12-,13+,14-,15+,18+,19-/m1/s1 |
| Smiles | CC(=C)C(=O)O[C@H]1C[C@]23[C@H](O2)CC/C(=C\[C@@H]4[C@@H]1C(=C)C(=O)O4)/CO[C@@H]3O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gymnanthemum Amygdalinum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Vernonia Colorata (Plant) Rel Props:Source_db:cmaup_ingredients