[(1S,3R,18S,19R,20R,21S,22S,24R,25R,26S)-19,20,22,25-tetraacetyloxy-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-9-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate
PubChem CID: 10557173
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL509041 |
|---|---|
| Topological Polar Surface Area | 264.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,3R,18S,19R,20R,21S,22S,24R,25R,26S)-19,20,22,25-tetraacetyloxy-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-9-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C36H43NO18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CBYCPANLHVYVDK-HGTSFGFTSA-N |
| Fcsp3 | 0.6388888888888888 |
| Logs | -3.329 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.688 |
| Compound Name | [(1S,3R,18S,19R,20R,21S,22S,24R,25R,26S)-19,20,22,25-tetraacetyloxy-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-9-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 777.248 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 777.248 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 777.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4559470727272754 |
| Inchi | InChI=1S/C36H43NO18/c1-16(38)48-15-35-27(52-19(4)41)24(43)23-26(51-18(3)40)36(35)34(8,47)28(25(50-17(2)39)29(35)53-20(5)42)54-31(45)32(6,46)11-9-21-10-12-37-13-22(21)30(44)49-14-33(23,7)55-36/h10,12-13,23,25-29,46-47H,9,11,14-15H2,1-8H3/t23-,25+,26-,27-,28+,29+,32?,33+,34+,35-,36+/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)O)C=CN=C5)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients