[(1S,3R,13R,14S,17S,18R,19R,20R,21S,22S,23R,24R,25R)-19,22,24-triacetyloxy-20-(acetyloxymethyl)-21-benzoyloxy-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] 1-methyl-6-oxopyridine-3-carboxylate
PubChem CID: 44567102
Connections displayed (default: 10).
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| Compound Synonyms | Emarginatine B, CHEMBL451257 |
|---|---|
| Topological Polar Surface Area | 273.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 69.0 |
| 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,22S,23R,24R,25R)-19,22,24-triacetyloxy-20-(acetyloxymethyl)-21-benzoyloxy-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] 1-methyl-6-oxopyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C48H52N2O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OIYGAGDGUHYHMX-BZOAEYFQSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.027 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.238 |
| Compound Name | [(1S,3R,13R,14S,17S,18R,19R,20R,21S,22S,23R,24R,25R)-19,22,24-triacetyloxy-20-(acetyloxymethyl)-21-benzoyloxy-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] 1-methyl-6-oxopyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 960.316 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 960.316 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 960.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.1365652782608695 |
| Inchi | InChI=1S/C48H52N2O19/c1-23-24(2)41(56)67-38-36(66-43(58)30-17-18-32(55)50(9)20-30)40(65-28(6)54)47(22-61-25(3)51)39(68-42(57)29-14-11-10-12-15-29)35(63-26(4)52)33-37(64-27(5)53)48(47,46(38,8)60)69-45(33,7)21-62-44(59)31-16-13-19-49-34(23)31/h10-20,23-24,33,35-40,60H,21-22H2,1-9H3/t23-,24+,33-,35+,36+,37-,38+,39-,40+,45+,46-,47-,48+/m1/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)C)OC(=O)C)OC(=O)C6=CC=CC=C6)COC(=O)C)OC(=O)C)OC(=O)C7=CN(C(=O)C=C7)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Emarginata (Plant) Rel Props:Source_db:cmaup_ingredients