Hypoglaunine E
PubChem CID: 71717032
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Hypoglaunine E, ((1S,3R,17S,18R,19R,20R,21S,22R,23S,24R,25S)-18,19,21,22-tetraacetyloxy-14,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo(15.7.1.01,20.03,23.07,12)pentacosa-7(12),8,10-trien-20-yl)methyl furan-3-carboxylate, [(1S,3R,17S,18R,19R,20R,21S,22R,23S,24R,25S)-18,19,21,22-tetraacetyloxy-14,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-3-carboxylate, CHEMBL2335703 |
|---|---|
| Topological Polar Surface Area | 280.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1740.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3R,17S,18R,19R,20R,21S,22R,23S,24R,25S)-18,19,21,22-tetraacetyloxy-14,24,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C39H45NO19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MNVOPRXPCYEJHJ-XDSLKQLBSA-N |
| Fcsp3 | 0.5897435897435898 |
| Logs | -3.439 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.113 |
| Compound Name | Hypoglaunine E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 831.259 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 831.259 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 831.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.128783501694918 |
| Inchi | InChI=1S/C39H45NO19/c1-17-23-9-11-40-13-24(23)33(47)52-15-35(6)25-26(54-18(2)41)30(56-20(4)43)38(16-53-32(46)22-10-12-51-14-22)31(57-21(5)44)27(55-19(3)42)29(58-34(48)36(17,7)49)37(8,50)39(38,59-35)28(25)45/h9-14,17,25-31,45,49-50H,15-16H2,1-8H3/t17?,25-,26-,27+,28-,29+,30-,31+,35+,36?,37+,38-,39+/m1/s1 |
| Smiles | CC1C2=C(C=NC=C2)C(=O)OC[C@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4O)O3)(C)O)OC(=O)C1(C)O)OC(=O)C)OC(=O)C)COC(=O)C6=COC=C6)OC(=O)C)OC(=O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients