[(1S,3R,15S,18R,19S,20R,21S,22S,23R,24R,25R)-22,23,25-triacetyloxy-21-(acetyloxymethyl)-19-hydroxy-3,15,26,26-tetramethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-20-yl] benzoate
PubChem CID: 163069816
Connections displayed (default: 10).
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| Topological Polar Surface Area | 226.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3R,15S,18R,19S,20R,21S,22S,23R,24R,25R)-22,23,25-triacetyloxy-21-(acetyloxymethyl)-19-hydroxy-3,15,26,26-tetramethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-20-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C42H49NO16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CTAAUWPOAAIKLX-NUPIOWHLSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.401 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.497 |
| Compound Name | [(1S,3R,15S,18R,19S,20R,21S,22S,23R,24R,25R)-22,23,25-triacetyloxy-21-(acetyloxymethyl)-19-hydroxy-3,15,26,26-tetramethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-20-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 823.305 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 823.305 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 823.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.334947474576273 |
| Inchi | InChI=1S/C42H49NO16/c1-21-16-17-28-27(15-12-18-43-28)38(51)53-19-40(8)29-31(54-23(3)45)35(56-25(5)47)41(20-52-22(2)44)34(58-37(50)26-13-10-9-11-14-26)30(48)33(57-36(21)49)39(6,7)42(41,59-40)32(29)55-24(4)46/h9-15,18,21,29-35,48H,16-17,19-20H2,1-8H3/t21-,29+,30-,31+,32+,33-,34-,35+,40-,41-,42-/m0/s1 |
| Smiles | C[C@H]1CCC2=C(C=CC=N2)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]4OC(=O)C)O3)(C)C)OC1=O)O)OC(=O)C6=CC=CC=C6)COC(=O)C)OC(=O)C)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