9'-O-Acetylwilfortrine
PubChem CID: 57333285
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| Compound Synonyms | 9'-O-Acetylwilfortrine, CHEMBL1950974 |
|---|---|
| Topological Polar Surface Area | 292.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1960.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-15,20,22,23,25-pentaacetyloxy-21-(acetyloxymethyl)-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-19-yl] furan-3-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Is Pains | False |
| Molecular Formula | C43H49NO21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PTZIMWJGHWFYKG-OURLNJDISA-N |
| Fcsp3 | 0.5813953488372093 |
| Rotatable Bond Count | 16.0 |
| Compound Name | 9'-O-Acetylwilfortrine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 915.28 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 915.28 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 915.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.14190696923077 |
| Inchi | InChI=1S/C43H49NO21/c1-20(45)56-19-42-34(60-23(4)48)30(58-21(2)46)29-32(59-22(3)47)43(42)41(9,54)33(31(35(42)61-24(5)49)62-36(51)26-13-16-55-17-26)63-38(53)39(7,64-25(6)50)14-12-28-27(11-10-15-44-28)37(52)57-18-40(29,8)65-43/h10-11,13,15-17,29-35,54H,12,14,18-19H2,1-9H3/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)C5=COC=C5)OC(=O)C(CCC6=C(C=CC=N6)C(=O)OC[C@@]3(O4)C)(C)OC(=O)C)(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