[(1S,3R,15R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-19,20,22,23,25-pentaacetyloxy-15,26-dihydroxy-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-21-yl]methyl acetate
PubChem CID: 15479045
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL501360 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 273.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | PDOVVPMFGOLGNT-ZGXIOGHMSA-N |
| Fcsp3 | 0.6578947368421053 |
| Rotatable Bond Count | 13.0 |
| Heavy Atom Count | 58.0 |
| Compound Name | [(1S,3R,15R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-19,20,22,23,25-pentaacetyloxy-15,26-dihydroxy-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-21-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 821.274 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 821.274 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1720.0 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 821.8 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,3R,15R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-19,20,22,23,25-pentaacetyloxy-15,26-dihydroxy-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-21-yl]methyl acetate |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -3.8890001241379326 |
| Inchi | InChI=1S/C38H47NO19/c1-17(40)50-16-37-30(55-21(5)44)26(52-18(2)41)25-28(54-20(4)43)38(37)36(9,49)29(27(53-19(3)42)31(37)56-22(6)45)57-33(47)34(7,48)13-12-24-23(11-10-14-39-24)32(46)51-15-35(25,8)58-38/h10-11,14,25-31,48-49H,12-13,15-16H2,1-9H3/t25-,26-,27+,28-,29+,30-,31+,34-,35+,36+,37-,38+/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)C)OC(=O)[C@](CCC5=C(C=CC=N5)C(=O)OC[C@@]3(O4)C)(C)O)(C)O)OC(=O)C)OC(=O)C)OC(=O)C |
| Xlogp | -0.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C38H47NO19 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients