Ilicifoliunine B
PubChem CID: 59051621
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| Compound Synonyms | Ilicifoliunine B, CHEMBL2047342 |
|---|---|
| Topological Polar Surface Area | 253.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1800.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3R,18S,19R,20R,21R,22S,23S,24R,25R,26S)-19,20,22,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-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-23-yl] benzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Is Pains | False |
| Molecular Formula | C43H49NO18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KQXQAVDCTYNZCX-PULGNUSDSA-N |
| Fcsp3 | 0.5581395348837209 |
| Rotatable Bond Count | 14.0 |
| Compound Name | Ilicifoliunine B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 867.295 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 867.295 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 867.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.807020606451612 |
| Inchi | InChI=1S/C43H49NO18/c1-21-16-17-29-28(15-12-18-44-29)39(52)55-19-40(7)30-31(60-38(51)27-13-10-9-11-14-27)35(58-25(5)48)42(20-54-22(2)45)36(59-26(6)49)32(56-23(3)46)34(61-37(21)50)41(8,53)43(42,62-40)33(30)57-24(4)47/h9-15,18,21,30-36,53H,16-17,19-20H2,1-8H3/t21?,30-,31+,32+,33-,34+,35-,36+,40+,41+,42-,43+/m1/s1 |
| Smiles | CC1CCC2=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)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C6=CC=CC=C6)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Ilicifolia (Plant) Rel Props:Source_db:cmaup_ingredients