Ilicifoliunine A
PubChem CID: 70684078
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| Compound Synonyms | Ilicifoliunine A, ((1S,3R,13S,14S,17S,18R,19R,20R,21S,22S,23S,24R,25S)-18,19,21-triacetyloxy-20-(acetyloxymethyl)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo(15.7.1.01,20.03,23.07,12)pentacosa-7(12),8,10-trien-22-yl) benzoate, [(1S,3R,13S,14S,17S,18R,19R,20R,21S,22S,23S,24R,25S)-18,19,21-triacetyloxy-20-(acetyloxymethyl)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-22-yl] benzoate, CHEMBL2047340 |
|---|---|
| Topological Polar Surface Area | 247.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,3R,13S,14S,17S,18R,19R,20R,21S,22S,23S,24R,25S)-18,19,21-triacetyloxy-20-(acetyloxymethyl)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-22-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C41H47NO17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CFVLRNWLPYMNOZ-ZFMWWAAGSA-N |
| Fcsp3 | 0.5609756097560976 |
| Logs | -4.024 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.264 |
| Compound Name | Ilicifoliunine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 825.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 825.284 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 825.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.307673874576272 |
| Inchi | InChI=1S/C41H47NO17/c1-19-20(2)35(48)58-32-30(54-22(4)44)34(56-24(6)46)40(18-52-21(3)43)33(55-23(5)45)29(57-36(49)25-13-10-9-11-14-25)27-31(47)41(40,39(32,8)51)59-38(27,7)17-53-37(50)26-15-12-16-42-28(19)26/h9-16,19-20,27,29-34,47,51H,17-18H2,1-8H3/t19-,20-,27+,29-,30-,31+,32-,33+,34-,38-,39-,40+,41-/m0/s1 |
| Smiles | C[C@H]1[C@@H](C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)O)OC(=O)C6=CC=CC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Ilicifolia (Plant) Rel Props:Source_db:cmaup_ingredients