Wilfornine B
PubChem CID: 44584748
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| Compound Synonyms | WILFORNINE B, ((1S,3R,15R,18S,19R,20R,21R,22S,23R,24S,25R,26S)-19,20,22,23-tetraacetyloxy-21-(acetyloxymethyl)-25,26-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-15-yl) benzoate, (1R,3R,15S,18R,19R,20S,21S,22R,23R,24R,25R,26S)-19,20,22,23-Tetrakis(acetyloxy)-21-((acetyloxy)methyl)-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo(16.7.1.0,.0,.0,)hexacosa-7(12),8,10-trien-15-yl benzoic acid, (1R,3R,15S,18R,19R,20S,21S,22R,23R,24R,25R,26S)-19,20,22,23-Tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0,.0,.0,]hexacosa-7(12),8,10-trien-15-yl benzoic acid, [(1S,3R,15R,18S,19R,20R,21R,22S,23R,24S,25R,26S)-19,20,22,23-tetraacetyloxy-21-(acetyloxymethyl)-25,26-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-15-yl] benzoate, CHEMBL525210, 345954-01-0 |
|---|---|
| Topological Polar Surface Area | 273.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1850.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,3R,15R,18S,19R,20R,21R,22S,23R,24S,25R,26S)-19,20,22,23-tetraacetyloxy-21-(acetyloxymethyl)-25,26-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-15-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C43H49NO19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMWSZLNWXFHOTG-UDTLMCMUSA-N |
| Fcsp3 | 0.5581395348837209 |
| Logs | -3.917 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.04 |
| Compound Name | Wilfornine B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 883.29 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 883.29 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 883.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.318040980952383 |
| Inchi | InChI=1S/C43H49NO19/c1-21(45)55-20-42-34(59-24(4)48)30(57-22(2)46)29-32(50)43(42)41(8,54)33(31(58-23(3)47)35(42)60-25(5)49)61-38(53)39(6,62-36(51)26-13-10-9-11-14-26)17-16-28-27(15-12-18-44-28)37(52)56-19-40(29,7)63-43/h9-15,18,29-35,50,54H,16-17,19-20H2,1-8H3/t29-,30-,31+,32-,33+,34-,35+,39-,40+,41+,42-,43+/m1/s1 |
| Smiles | CC(=O)OC[C@]12[C@@H]([C@@H]([C@@H]3[C@H]([C@]14[C@@]([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C)OC(=O)[C@](CCC5=C(C=CC=N5)C(=O)OC[C@@]3(O4)C)(C)OC(=O)C6=CC=CC=C6)(C)O)O)OC(=O)C)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients