2-Deacetylwilformine
PubChem CID: 122198189
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| Compound Synonyms | 2-deacetyleuonine, 2-deacetylwilformine, 2-O-Deacetyleuonine, CHEBI:132381 |
|---|---|
| Topological Polar Surface Area | 247.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,3R,15S,18S,19R,20R,21S,22S,23R,24R,25R,26S)-20,22,23,25-tetraacetyloxy-19,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C36H45NO17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XQFNOBWSYMSZPY-AMLILWTLSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.319 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.642 |
| Compound Name | 2-Deacetylwilformine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 763.269 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 763.269 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 763.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8936474222222244 |
| Inchi | InChI=1S/C36H45NO17/c1-16-11-12-23-22(10-9-13-37-23)32(45)48-14-33(7)24-26(49-18(3)39)30(52-21(6)42)35(15-47-17(2)38)29(51-20(5)41)25(43)28(53-31(16)44)34(8,46)36(35,54-33)27(24)50-19(4)40/h9-10,13,16,24-30,43,46H,11-12,14-15H2,1-8H3/t16-,24+,25-,26+,27+,28-,29-,30+,33-,34-,35-,36-/m0/s1 |
| Smiles | C[C@H]1CCC2=C(C=CC=N2)C(=O)OC[C@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC1=O)O)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Hypoglaucum (Plant) Rel Props:Source_db:cmaup_ingredients