[(1S,3R,18S,19R,20R,21S,22S,24R,25R,26S)-15,20,22,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16,23-trioxo-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
PubChem CID: 57333284
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| Compound Synonyms | CHEMBL1950972 |
|---|---|
| Topological Polar Surface Area | 283.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1890.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,3R,18S,19R,20R,21S,22S,24R,25R,26S)-15,20,22,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16,23-trioxo-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 | 0.4 |
| Is Pains | False |
| Molecular Formula | C41H45NO20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JZTWBTYJXJLQAY-WUMUXXSDSA-N |
| Fcsp3 | 0.5609756097560976 |
| Rotatable Bond Count | 14.0 |
| Compound Name | [(1S,3R,18S,19R,20R,21S,22S,24R,25R,26S)-15,20,22,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16,23-trioxo-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 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 871.253 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 871.253 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 871.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.729637922580647 |
| Inchi | InChI=1S/C41H45NO20/c1-19(43)54-18-40-31(57-21(3)45)28(48)27-30(56-20(2)44)41(40)39(8,52)32(29(33(40)58-22(4)46)59-34(49)24-12-15-53-16-24)60-36(51)37(6,61-23(5)47)13-11-26-25(10-9-14-42-26)35(50)55-17-38(27,7)62-41/h9-10,12,14-16,27,29-33,52H,11,13,17-18H2,1-8H3/t27-,29+,30-,31-,32+,33+,37?,38+,39+,40-,41+/m1/s1 |
| Smiles | CC(=O)OC[C@@]12[C@H]([C@H]([C@H]3[C@]([C@@]14[C@@H]([C@@H](C(=O)[C@H]2OC(=O)C)[C@@](O4)(COC(=O)C5=C(CCC(C(=O)O3)(C)OC(=O)C)N=CC=C5)C)OC(=O)C)(C)O)OC(=O)C6=COC=C6)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