(9S,13S,17S,1R,3R,15R)-11,15,16-trihydroxy-17-(Methoxycarbonyl)-9,13-dimethyl-5,18-dioxa-4,12-dioxopentacyclo[12.5.0.0<1,6>.0<2,17>.0<8,13>]nonadec-10-en-3-yl (2E)-3,4-dimethylpent-2-enoate
PubChem CID: 15953936
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL504514, (9S,13S,17S,1R,3R,15R)-11,15,16-trihydroxy-17-(Methoxycarbonyl)-9,13-dimethyl-5,18-dioxa-4,12-dioxopentacyclo[12.5.0.0<1,6>.0<2,17>.0<8,13>]nonadec-10-en-3-yl (2E)-3,4-dimethylpent-2-enoate |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (1R,2S,3R,6R,8S,9S,13S,14S,15R,16S,17R)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-11,15,16-trihydroxy-9,13-dimethyl-4,12-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C28H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PCKQDAAUYVCTJJ-GEUFJCQASA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.226 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.852 |
| Compound Name | (9S,13S,17S,1R,3R,15R)-11,15,16-trihydroxy-17-(Methoxycarbonyl)-9,13-dimethyl-5,18-dioxa-4,12-dioxopentacyclo[12.5.0.0<1,6>.0<2,17>.0<8,13>]nonadec-10-en-3-yl (2E)-3,4-dimethylpent-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 548.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 548.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.281627000000001 |
| Inchi | InChI=1S/C28H36O11/c1-11(2)12(3)8-17(30)39-19-21-27-10-37-28(21,25(35)36-6)23(33)18(31)20(27)26(5)14(9-16(27)38-24(19)34)13(4)7-15(29)22(26)32/h7-8,11,13-14,16,18-21,23,29,31,33H,9-10H2,1-6H3/b12-8+/t13-,14+,16-,18-,19-,20-,21-,23+,26+,27-,28-/m1/s1 |
| Smiles | C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Antidysenterica (Plant) Rel Props:Source_db:cmaup_ingredients