[(1S,3R,13R,14S,17S,18R,19R,20R,21S,22R,23R,24R,25R)-21,22,24-triacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-19-[(E)-2-methylbut-2-enoyl]oxy-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] 1-methyl-6-oxopyridine-3-carboxylate
PubChem CID: 44575689
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| Compound Synonyms | CHEMBL503341 |
|---|---|
| Topological Polar Surface Area | 273.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,3R,13R,14S,17S,18R,19R,20R,21S,22R,23R,24R,25R)-21,22,24-triacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-19-[(E)-2-methylbut-2-enoyl]oxy-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] 1-methyl-6-oxopyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C46H54N2O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BSTPMHQBNWSFPG-DLRUMVOGSA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -4.251 |
| Rotatable Bond Count | 15.0 |
| Logd | 0.965 |
| Compound Name | [(1S,3R,13R,14S,17S,18R,19R,20R,21S,22R,23R,24R,25R)-21,22,24-triacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-19-[(E)-2-methylbut-2-enoyl]oxy-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] 1-methyl-6-oxopyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 938.332 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 938.332 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 938.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.649821913432836 |
| Inchi | InChI=1S/C46H54N2O19/c1-12-21(2)39(54)66-38-34(64-41(56)28-15-16-30(53)48(11)18-28)36-44(10,58)46-35(62-26(7)51)31(33(61-25(6)50)37(63-27(8)52)45(38,46)20-59-24(5)49)43(9,67-46)19-60-42(57)29-14-13-17-47-32(29)22(3)23(4)40(55)65-36/h12-18,22-23,31,33-38,58H,19-20H2,1-11H3/b21-12+/t22-,23+,31-,33-,34+,35-,36+,37-,38+,43+,44-,45-,46+/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1[C@H]([C@H]2[C@@]([C@]34[C@@]1([C@@H]([C@@H]([C@H]([C@H]3OC(=O)C)[C@@](O4)(COC(=O)C5=C([C@@H]([C@@H](C(=O)O2)C)C)N=CC=C5)C)OC(=O)C)OC(=O)C)COC(=O)C)(C)O)OC(=O)C6=CN(C(=O)C=C6)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Emarginata (Plant) Rel Props:Source_db:cmaup_ingredients