[(1S,3R,13S,14S,17S,18R,19R,20R,21S,22R,23R,24R)-18,19,21-triacetyloxy-20-(acetyloxymethyl)-24-(furan-3-carbonyloxy)-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-22-yl] pyridine-3-carboxylate
PubChem CID: 477603
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| Compound Synonyms | [triacetoxy-(acetoxymethyl)-(furan-3-carbonyloxy)-hydroxy-tetramethyl-dioxo-[?]yl] pyridine-3-carboxylate |
|---|---|
| Topological Polar Surface Area | 279.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1950.0 |
| 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)-18,19,21-triacetyloxy-20-(acetyloxymethyl)-24-(furan-3-carbonyloxy)-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-22-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C45H48N2O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JUGPABHNGYJSNS-IJUDNENGSA-N |
| Fcsp3 | 0.5111111111111111 |
| Logs | -3.827 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.11 |
| Compound Name | [(1S,3R,13S,14S,17S,18R,19R,20R,21S,22R,23R,24R)-18,19,21-triacetyloxy-20-(acetyloxymethyl)-24-(furan-3-carbonyloxy)-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-22-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 920.285 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 920.285 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 920.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.884024860606061 |
| Inchi | InChI=1S/C45H48N2O19/c1-21-22(2)38(52)65-35-33(60-24(4)49)37(62-26(6)51)44(20-58-23(3)48)36(61-25(5)50)32(63-39(53)27-11-9-14-46-17-27)30-34(64-40(54)28-13-16-57-18-28)45(44,43(35,8)56)66-42(30,7)19-59-41(55)29-12-10-15-47-31(21)29/h9-18,21-22,30,32-37,56H,19-20H2,1-8H3/t21-,22-,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(C2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C6=COC=C6)OC(=O)C7=CN=CC=C7)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)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