[(1S,2S,3R,4R,7R,8S,10Z,12S,13R,14S,16R)-2,12,14-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-16-yl] acetate
PubChem CID: 46850440
Connections displayed (default: 10).
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| Topological Polar Surface Area | 152.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3R,4R,7R,8S,10Z,12S,13R,14S,16R)-2,12,14-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-16-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C28H35ClO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HHJDPMYEUWMJAG-CFZOEGMGSA-N |
| Fcsp3 | 0.6071428571428571 |
| Logs | -3.886 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.804 |
| Compound Name | [(1S,2S,3R,4R,7R,8S,10Z,12S,13R,14S,16R)-2,12,14-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-10-en-16-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.187 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.187 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 583.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.048186000000001 |
| Inchi | InChI=1S/C28H35ClO11/c1-12-9-10-20(37-16(5)31)27(8)21(38-17(6)32)11-19(36-15(4)30)13(2)22(27)24(39-18(7)33)28(35)14(3)26(34)40-25(28)23(12)29/h9-10,14,19-25,35H,1-2,11H2,3-8H3/b10-9-/t14-,19+,20-,21-,22+,23-,24-,25-,27-,28+/m0/s1 |
| Smiles | C[C@H]1C(=O)O[C@@H]2[C@@]1([C@H]([C@H]3C(=C)[C@@H](C[C@@H]([C@@]3([C@H](/C=C\C(=C)[C@@H]2Cl)OC(=O)C)C)OC(=O)C)OC(=O)C)OC(=O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Macleanii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anisomeles Indica (Plant) Rel Props:Source_db:cmaup_ingredients