[(1S,3R,13R,14S,17S,18R,19R,20S,21S,22R,23R,24R,25S)-21,22,24-triacetyloxy-20-(acetyloxymethyl)-18,25-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] pyridine-3-carboxylate
PubChem CID: 162920707
Connections displayed (default: 10).
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| Topological Polar Surface Area | 260.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1710.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,3R,13R,14S,17S,18R,19R,20S,21S,22R,23R,24R,25S)-21,22,24-triacetyloxy-20-(acetyloxymethyl)-18,25-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] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C40H46N2O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JJUYPOGZDJZMIW-UAPHFTDVSA-N |
| Fcsp3 | 0.575 |
| Logs | -4.371 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.861 |
| Compound Name | [(1S,3R,13R,14S,17S,18R,19R,20S,21S,22R,23R,24R,25S)-21,22,24-triacetyloxy-20-(acetyloxymethyl)-18,25-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] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 826.28 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 826.28 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 826.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.639699474576273 |
| Inchi | InChI=1S/C40H46N2O17/c1-18-19(2)34(48)57-31-28(47)32(58-35(49)24-11-9-13-41-15-24)39(17-52-20(3)43)33(56-23(6)46)29(54-21(4)44)26-30(55-22(5)45)40(39,38(31,8)51)59-37(26,7)16-53-36(50)25-12-10-14-42-27(18)25/h9-15,18-19,26,28-33,47,51H,16-17H2,1-8H3/t18-,19+,26-,28+,29-,30-,31+,32+,33-,37+,38+,39+,40+/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)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C6=CN=CC=C6)O)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