9'-O-Furanoylwilfordine
PubChem CID: 57333566
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| Compound Synonyms | 9'-O-Furanoylwilfordine, CHEMBL1950975 |
|---|---|
| Topological Polar Surface Area | 292.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 70.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-19-benzoyloxy-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-15-yl] furan-3-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Is Pains | False |
| Molecular Formula | C48H51NO21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RUOCMZOULQONMB-CSQIADDDSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 17.0 |
| Compound Name | 9'-O-Furanoylwilfordine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 977.295 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 977.295 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 977.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.554730685714287 |
| Inchi | InChI=1S/C48H51NO21/c1-24(50)61-23-47-38(65-27(4)53)34(63-25(2)51)33-36(64-26(3)52)48(47)46(8,59)37(35(39(47)66-28(5)54)67-40(55)29-13-10-9-11-14-29)68-43(58)44(6,69-41(56)30-17-20-60-21-30)18-16-32-31(15-12-19-49-32)42(57)62-22-45(33,7)70-48/h9-15,17,19-21,33-39,59H,16,18,22-23H2,1-8H3/t33-,34-,35+,36-,37+,38-,39+,44?,45+,46+,47-,48+/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)C5=CC=CC=C5)OC(=O)C(CCC6=C(C=CC=N6)C(=O)OC[C@@]3(O4)C)(C)OC(=O)C7=COC=C7)(C)O)OC(=O)C)OC(=O)C)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients