[(19S,20R,21S,22S,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-3,15,26-trimethyl-6,16-dioxo-5,17-dioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate
PubChem CID: 24883722
Connections displayed (default: 10).
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| Topological Polar Surface Area | 223.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1740.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(19S,20R,21S,22S,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-3,15,26-trimethyl-6,16-dioxo-5,17-dioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C44H51NO16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NUIWIFSXKJCQOO-BPUDJEHESA-N |
| Fcsp3 | 0.5681818181818182 |
| Logs | -2.435 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.404 |
| Compound Name | [(19S,20R,21S,22S,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-3,15,26-trimethyl-6,16-dioxo-5,17-dioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 849.321 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 849.321 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 849.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.191048370491804 |
| Inchi | InChI=1S/C44H51NO16/c1-22-16-17-31-30(15-12-18-45-31)41(53)55-20-42(8)19-43-23(2)33(60-39(22)51)35(61-40(52)29-13-10-9-11-14-29)38(59-28(7)50)44(43,21-54-24(3)46)37(58-27(6)49)34(56-25(4)47)32(42)36(43)57-26(5)48/h9-15,18,22-23,32-38H,16-17,19-21H2,1-8H3/t22?,23-,32?,33?,34?,35+,36?,37-,38+,42?,43?,44-/m1/s1 |
| Smiles | C[C@@H]1C2[C@@H]([C@@H]([C@@]3(C14CC(COC(=O)C5=C(CCC(C(=O)O2)C)N=CC=C5)(C(C4OC(=O)C)C([C@H]3OC(=O)C)OC(=O)C)C)COC(=O)C)OC(=O)C)OC(=O)C6=CC=CC=C6 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients