ethyl (2R)-2-[(1R,2R,3R,4S,7R,8R,15S,17S,19S)-8-(furan-3-yl)-15,19-dihydroxy-1,3,7-trimethyl-10-oxo-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-2-yl]-2-hydroxyacetate
PubChem CID: 155538880
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4513350 |
|---|---|
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | ethyl (2R)-2-[(1R,2R,3R,4S,7R,8R,15S,17S,19S)-8-(furan-3-yl)-15,19-dihydroxy-1,3,7-trimethyl-10-oxo-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-2-yl]-2-hydroxyacetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C28H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PLHKNVNLZVAUCI-DXKGQHSDSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -3.793 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.454 |
| Compound Name | ethyl (2R)-2-[(1R,2R,3R,4S,7R,8R,15S,17S,19S)-8-(furan-3-yl)-15,19-dihydroxy-1,3,7-trimethyl-10-oxo-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-2-yl]-2-hydroxyacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 514.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7327402000000016 |
| Inchi | InChI=1S/C28H34O9/c1-5-35-23(31)20(30)21-26(3)12-18-27(21,4)16-6-8-25(2)17(15(16)11-28(33,37-18)24(26)32)10-19(29)36-22(25)14-7-9-34-13-14/h7,9-11,13,16,18,20-22,24,30,32-33H,5-6,8,12H2,1-4H3/t16-,18-,20+,21+,22-,24-,25+,26+,27-,28-/m0/s1 |
| Smiles | CCOC(=O)[C@@H]([C@@H]1[C@]2(C[C@H]3[C@@]1([C@H]4CC[C@]5([C@@H](OC(=O)C=C5C4=C[C@@]([C@H]2O)(O3)O)C6=COC=C6)C)C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Heynea Trijuga (Plant) Rel Props:Source_db:cmaup_ingredients