[(1R,2R,3R,5S,9S,10S,11S,12S,13R)-12-chloro-2,11-dihydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-3-yl] 2-methylprop-2-enoate
PubChem CID: 145952554
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| Compound Synonyms | CHEMBL4174611 |
|---|---|
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 780.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2R,3R,5S,9S,10S,11S,12S,13R)-12-chloro-2,11-dihydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-3-yl] 2-methylprop-2-enoate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Is Pains | False |
| Molecular Formula | C19H23ClO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YBVQBOQATXINCJ-AORYDPSLSA-N |
| Fcsp3 | 0.6842105263157895 |
| Rotatable Bond Count | 3.0 |
| Compound Name | [(1R,2R,3R,5S,9S,10S,11S,12S,13R)-12-chloro-2,11-dihydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-3-yl] 2-methylprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 398.113 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 398.113 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 398.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7826018 |
| Inchi | InChI=1S/C19H23ClO7/c1-7(2)15(21)25-10-6-9-8(3)16(22)26-11(9)12-17(4,23)13(20)14-19(12,27-14)18(10,5)24/h9-14,23-24H,1,3,6H2,2,4-5H3/t9-,10+,11-,12-,13-,14-,17-,18+,19+/m0/s1 |
| Smiles | CC(=C)C(=O)O[C@@H]1C[C@@H]2[C@@H]([C@H]3[C@]([C@H]([C@H]4[C@]3([C@]1(C)O)O4)Cl)(C)O)OC(=O)C2=C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients