Wilfordinine C
PubChem CID: 101018699
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| Compound Synonyms | Wilfordinine C, CHEBI:132385, (1R,3S,13R,14S,17S,18R,19S,20S,21R,22R,23S,24S,25S)-18,21,22,24-Tetrakis(acetyloxy)-20-((acetyloxy)methyl)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo(15.7.1.0,.0,.0,)pentacosa-7,9,11-trien-19-yl benzoic acid, (1R,3S,13R,14S,17S,18R,19S,20S,21R,22R,23S,24S,25S)-18,21,22,24-Tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0,.0,.0,]pentacosa-7,9,11-trien-19-yl benzoic acid, 262599-04-2, Q27225549 |
|---|---|
| Topological Polar Surface Area | 273.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,3R,13R,14R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] benzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Is Pains | False |
| Molecular Formula | C43H49NO19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XTKWHABDRIDBLJ-DWELFCMGSA-N |
| Fcsp3 | 0.5581395348837209 |
| Rotatable Bond Count | 14.0 |
| Compound Name | Wilfordinine C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 883.29 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 883.29 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 883.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.27394098095238 |
| Inchi | InChI=1S/C43H49NO19/c1-20-27-15-16-44-17-28(27)37(51)56-18-39(7)29-30(57-22(3)46)34(60-25(6)49)42(19-55-21(2)45)35(61-36(50)26-13-11-10-12-14-26)31(58-23(4)47)33(62-38(52)40(20,8)53)41(9,54)43(42,63-39)32(29)59-24(5)48/h10-17,20,29-35,53-54H,18-19H2,1-9H3/t20-,29-,30-,31+,32-,33+,34-,35+,39+,40-,41+,42-,43+/m1/s1 |
| Smiles | C[C@@H]1C2=C(C=NC=C2)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)OC(=O)[C@]1(C)O)OC(=O)C)OC(=O)C6=CC=CC=C6)COC(=O)C)OC(=O)C)OC(=O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Hypoglaucum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients