Ingenol 3-angelate 5,20-diacetate
PubChem CID: 45269949
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| Compound Synonyms | CHEMBL562740, ingenol 3-angelate 5,20-diacetate |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,4S,5R,6R,9S,10R,12R)-6-acetyloxy-7-(acetyloxymethyl)-5-hydroxy-3,11,11-trimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C28H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XLPLYIPUTHRBCU-JODHMPKJSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -4.31 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.772 |
| Compound Name | Ingenol 3-angelate 5,20-diacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 500.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.763845600000002 |
| Inchi | InChI=1S/C28H36O8/c1-8-14(2)25(32)36-23-15(3)12-27-10-9-20-21(26(20,6)7)19(22(27)31)11-18(13-34-16(4)29)24(28(23,27)33)35-17(5)30/h8,11-12,19-21,23-24,33H,9-10,13H2,1-7H3/b14-8-/t19-,20+,21-,23-,24+,27+,28+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)CC3)COC(=O)C)OC(=O)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Royleana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all