Chlorochrymorin
PubChem CID: 442178
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| Compound Synonyms | Chlorochrymorin, 52525-23-2, DTXSID60331761, (1S,2S,4S,8S,9S,10R,11R,12S)-11-chloro-10-hydroxy-2-[(1S)-1-hydroxyethyl]-10-methyl-5-methylidene-7,13-dioxatetracyclo[7.4.0.01,12.04,8]tridecan-6-one, C09358, CHEBI:3624, DTXCID10282855, Q27106151 |
|---|---|
| Topological Polar Surface Area | 79.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 550.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2S,4S,8S,9S,10R,11R,12S)-11-chloro-10-hydroxy-2-[(1S)-1-hydroxyethyl]-10-methyl-5-methylidene-7,13-dioxatetracyclo[7.4.0.01,12.04,8]tridecan-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C15H19ClO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VTKBHHKUNBJMHE-HWXSHQRMSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.503 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.484 |
| Compound Name | Chlorochrymorin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.092 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.092 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 314.76 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.090943 |
| Inchi | InChI=1S/C15H19ClO5/c1-5-7-4-8(6(2)17)15-10(9(7)20-13(5)18)14(3,19)11(16)12(15)21-15/h6-12,17,19H,1,4H2,2-3H3/t6-,7-,8-,9-,10-,11+,12+,14+,15-/m0/s1 |
| Smiles | C[C@@H]([C@@H]1C[C@@H]2[C@@H]([C@@H]3[C@]14[C@H](O4)[C@H]([C@]3(C)O)Cl)OC(=O)C2=C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aria Rostellata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Panzerina Lanata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all