[(1S,3R,13R,14S,17S,18R,19R,20R,21S,22R,23S,24R,25S)-18,21,22-triacetyloxy-20-(acetyloxymethyl)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] benzoate
PubChem CID: 162912198
Connections displayed (default: 10).
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| Topological Polar Surface Area | 247.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,3R,13R,14S,17S,18R,19R,20R,21S,22R,23S,24R,25S)-18,21,22-triacetyloxy-20-(acetyloxymethyl)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C41H47NO17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYMKPLHGMJGZSE-OTYSULNSSA-N |
| Fcsp3 | 0.5609756097560976 |
| Logs | -4.03 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.11 |
| Compound Name | [(1S,3R,13R,14S,17S,18R,19R,20R,21S,22R,23S,24R,25S)-18,21,22-triacetyloxy-20-(acetyloxymethyl)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 825.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 825.284 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 825.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.307673874576273 |
| Inchi | InChI=1S/C41H47NO17/c1-19-20(2)35(48)57-32-30(55-23(5)45)34(58-36(49)25-13-10-9-11-14-25)40(18-52-21(3)43)33(56-24(6)46)29(54-22(4)44)27-31(47)41(40,39(32,8)51)59-38(27,7)17-53-37(50)26-15-12-16-42-28(19)26/h9-16,19-20,27,29-34,47,51H,17-18H2,1-8H3/t19-,20+,27-,29-,30+,31-,32+,33-,34+,38+,39+,40-,41+/m1/s1 |
| Smiles | C[C@@H]1[C@@H](C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C6=CC=CC=C6)OC(=O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Echinops Grijsii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euonymus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients