methyl (1S,14S,17S)-7-hydroxy-15,15-dimethyl-17-(3-methylbut-2-enyl)-9,12-dioxo-2,16-dioxatetracyclo[8.7.0.01,14.03,8]heptadeca-3,5,7,10-tetraene-17-carboxylate
PubChem CID: 118707565
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| Compound Synonyms | CHEMBL3314366 |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 880.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (1S,14S,17S)-7-hydroxy-15,15-dimethyl-17-(3-methylbut-2-enyl)-9,12-dioxo-2,16-dioxatetracyclo[8.7.0.01,14.03,8]heptadeca-3,5,7,10-tetraene-17-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C24H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DPUFUNVIVYLFPP-NTUVXCKYSA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -4.941 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.983 |
| Compound Name | methyl (1S,14S,17S)-7-hydroxy-15,15-dimethyl-17-(3-methylbut-2-enyl)-9,12-dioxo-2,16-dioxatetracyclo[8.7.0.01,14.03,8]heptadeca-3,5,7,10-tetraene-17-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 426.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.423408806451614 |
| Inchi | InChI=1S/C24H26O7/c1-13(2)9-10-23(21(28)29-5)24-15(11-14(25)12-18(24)22(3,4)31-23)20(27)19-16(26)7-6-8-17(19)30-24/h6-9,11,18,26H,10,12H2,1-5H3/t18-,23+,24+/m0/s1 |
| Smiles | CC(=CC[C@]1([C@]23[C@@H](CC(=O)C=C2C(=O)C4=C(C=CC=C4O3)O)C(O1)(C)C)C(=O)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cratoxylum Pruniflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all