Wilfornine I
PubChem CID: 11073059
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | WILFORNINE I, CHEMBL508482 |
|---|---|
| Topological Polar Surface Area | 273.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22-triacetyloxy-20-(acetyloxymethyl)-24-benzoyloxy-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-18-yl] benzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Is Pains | False |
| Molecular Formula | C48H51NO19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PVKZQXLGBGZQOB-WJCBFKGNSA-N |
| Fcsp3 | 0.4791666666666667 |
| Rotatable Bond Count | 15.0 |
| Compound Name | Wilfornine I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 945.306 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 945.306 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 945.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.693511152941177 |
| Inchi | InChI=1S/C48H51NO19/c1-24-31-19-20-49-21-32(31)42(56)61-22-44(6)33-34(62-26(3)51)38(63-27(4)52)47(23-60-25(2)50)39(64-28(5)53)35(65-40(54)29-15-11-9-12-16-29)37(67-43(57)45(24,7)58)46(8,59)48(47,68-44)36(33)66-41(55)30-17-13-10-14-18-30/h9-21,24,33-39,58-59H,22-23H2,1-8H3/t24?,33-,34-,35+,36-,37+,38-,39+,44+,45?,46+,47-,48+/m1/s1 |
| Smiles | CC1C2=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)C6=CC=CC=C6)O3)(C)O)OC(=O)C1(C)O)OC(=O)C7=CC=CC=C7)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 Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients