[(1S,3R,13S,14S,17S,18R,19R,20S,21S,22R,23R,24R,25S)-21,22-diacetyloxy-20-(acetyloxymethyl)-24-benzoyloxy-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: 162884958
Connections displayed (default: 10).
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| Topological Polar Surface Area | 260.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1840.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,3R,13S,14S,17S,18R,19R,20S,21S,22R,23R,24R,25S)-21,22-diacetyloxy-20-(acetyloxymethyl)-24-benzoyloxy-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 | 2.2 |
| Molecular Formula | C45H48N2O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VPHAQFZCRNMBDW-UUJOAVNFSA-N |
| Fcsp3 | 0.4888888888888889 |
| Logs | -3.906 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.203 |
| Compound Name | [(1S,3R,13S,14S,17S,18R,19R,20S,21S,22R,23R,24R,25S)-21,22-diacetyloxy-20-(acetyloxymethyl)-24-benzoyloxy-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 | 888.295 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 888.295 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 888.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.061956200000002 |
| Inchi | InChI=1S/C45H48N2O17/c1-22-23(2)38(52)62-35-32(51)36(63-40(54)28-15-11-17-46-19-28)44(21-57-24(3)48)37(60-26(5)50)33(59-25(4)49)30-34(61-39(53)27-13-9-8-10-14-27)45(44,43(35,7)56)64-42(30,6)20-58-41(55)29-16-12-18-47-31(22)29/h8-19,22-23,30,32-37,51,56H,20-21H2,1-7H3/t22-,23-,30+,32-,33+,34+,35-,36-,37+,42-,43-,44-,45-/m0/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)C6=CC=CC=C6)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C7=CN=CC=C7)O)C |
| Nring | 7.0 |
| 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