Euphorblin R
PubChem CID: 145980991
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| Compound Synonyms | Euphorblin R, CHEMBL4279895, HY-N12434, CS-0906609, G89177 |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-4,8,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] 2-(4-methoxyphenyl)acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C35H44O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ALPFNXBEGWWWHR-SXWZHASOSA-N |
| Fcsp3 | 0.6285714285714286 |
| Logs | -4.824 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.664 |
| Compound Name | Euphorblin R |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 640.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 640.288 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 640.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.589622939130438 |
| Inchi | InChI=1S/C35H44O11/c1-17-15-35-32(44-22(6)38)18(2)16-34(35,46-35)31(40)19(3)29(42-20(4)36)26-27(33(26,7)8)30(43-21(5)37)28(17)45-25(39)14-23-10-12-24(41-9)13-11-23/h10-13,15,18-19,26-30,32H,14,16H2,1-9H3/b17-15+/t18-,19+,26-,27+,28+,29-,30-,32-,34-,35-/m0/s1 |
| Smiles | C[C@H]1C[C@]23C(=O)[C@@H]([C@@H]([C@@H]4[C@@H](C4(C)C)[C@@H]([C@@H](/C(=C/[C@@]2([C@H]1OC(=O)C)O3)/C)OC(=O)CC5=CC=C(C=C5)OC)OC(=O)C)OC(=O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Resinifera (Plant) Rel Props:Source_db:cmaup_ingredients