Wilfordinine B
PubChem CID: 101018698
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| Compound Synonyms | Wilfordinine B, CHEBI:132384, ((1S,3R,13R,14S,17R,18R,19R,20R,21S,22S,23R,24S,25R)-18,19,21,22,24-Pentakis(acetyloxy)-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-20-yl)methyl acetic acid, [(1S,3R,13R,14S,17R,18R,19R,20R,21S,22S,23R,24S,25R)-18,19,21,22,24-Pentakis(acetyloxy)-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-20-yl]methyl acetic acid, 262599-03-1, Q27225548 |
|---|---|
| Topological Polar Surface Area | 273.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1740.0 |
| 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)-18,19,21,22,24-pentaacetyloxy-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-20-yl]methyl acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Is Pains | False |
| Molecular Formula | C38H47NO19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GGYHKBFLZJPIPM-RBHPRBKBSA-N |
| Fcsp3 | 0.6578947368421053 |
| Rotatable Bond Count | 13.0 |
| Compound Name | Wilfordinine B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 821.274 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 821.274 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 821.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8449001241379315 |
| Inchi | InChI=1S/C38H47NO19/c1-16-23-11-12-39-13-24(23)32(46)51-14-34(8)25-26(52-18(3)41)30(55-21(6)44)37(15-50-17(2)40)31(56-22(7)45)27(53-19(4)42)29(57-33(47)35(16,9)48)36(10,49)38(37,58-34)28(25)54-20(5)43/h11-13,16,25-31,48-49H,14-15H2,1-10H3/t16-,25-,26-,27+,28-,29+,30-,31+,34+,35-,36+,37-,38+/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)C)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