ethyl (1R,2S,6R,8R,13S,14R,15R,16S,17R)-2,10,15,16-tetrahydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
PubChem CID: 162834583
Connections displayed (default: 10).
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| Topological Polar Surface Area | 160.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 958.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | ethyl (1R,2S,6R,8R,13S,14R,15R,16S,17R)-2,10,15,16-tetrahydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C22H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWJVNCYEMLKBGN-DHYQOBAVSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -3.928 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.099 |
| Compound Name | ethyl (1R,2S,6R,8R,13S,14R,15R,16S,17R)-2,10,15,16-tetrahydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8046272000000014 |
| Inchi | InChI=1S/C22H28O10/c1-4-30-18(28)22-17(27)15(26)16-19(3)6-11(23)14(25)9(2)10(19)5-12-20(16,8-31-22)21(22,29)7-13(24)32-12/h10,12,15-17,25-27,29H,4-8H2,1-3H3/t10-,12+,15+,16+,17-,19-,20+,21-,22-/m0/s1 |
| Smiles | CCOC(=O)[C@@]12[C@H]([C@@H]([C@@H]3[C@]4(CC(=O)C(=C([C@@H]4C[C@@H]5[C@]3([C@]1(CC(=O)O5)O)CO2)C)O)C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients