[(1S,3R,13S,14S,17S,18R,19R,20R,21S,22R,23R,24R)-19,21-diacetyloxy-20-(acetyloxymethyl)-24-benzoyloxy-22-formyloxy-25-hydroxy-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-18-yl] pyridine-3-carboxylate
PubChem CID: 477602
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| Compound Synonyms | [diacetoxy-(acetoxymethyl)-benzoyloxy-formyloxy-hydroxy-tetramethyl-dioxo-[?]yl] pyridine-3-carboxylate |
|---|---|
| Topological Polar Surface Area | 266.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1910.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,3R,13S,14S,17S,18R,19R,20R,21S,22R,23R,24R)-19,21-diacetyloxy-20-(acetyloxymethyl)-24-benzoyloxy-22-formyloxy-25-hydroxy-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-18-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C46H48N2O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SPXYJXAWINYHDV-XPJFONMOSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -4.082 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.172 |
| Compound Name | [(1S,3R,13S,14S,17S,18R,19R,20R,21S,22R,23R,24R)-19,21-diacetyloxy-20-(acetyloxymethyl)-24-benzoyloxy-22-formyloxy-25-hydroxy-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-18-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 916.29 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 916.29 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 916.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.4690113818181825 |
| Inchi | InChI=1S/C46H48N2O18/c1-23-24(2)39(53)65-36-34(63-41(55)29-15-11-17-47-19-29)38(62-27(5)52)45(21-58-25(3)50)37(61-26(4)51)33(60-22-49)31-35(64-40(54)28-13-9-8-10-14-28)46(45,44(36,7)57)66-43(31,6)20-59-42(56)30-16-12-18-48-32(23)30/h8-19,22-24,31,33-38,57H,20-21H2,1-7H3/t23-,24-,31+,33+,34-,35+,36-,37+,38-,43-,44?,45+,46-/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(C2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C6=CC=CC=C6)OC=O)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C7=CN=CC=C7)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Hypoglaucum (Plant) Rel Props:Source_db:cmaup_ingredients