Ebenifoline E Iii
PubChem CID: 10102324
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Ebenifoline E III, ((1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,22,24-triacetyloxy-20-(acetyloxymethyl)-19-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-21-yl) benzoate, [(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,22,24-triacetyloxy-20-(acetyloxymethyl)-19-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-21-yl] benzoate, CHEMBL503222 |
|---|---|
| Topological Polar Surface Area | 253.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1950.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,22,24-triacetyloxy-20-(acetyloxymethyl)-19-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-21-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C48H51NO18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CLGCPUMGHCEASW-ORWJBWFWSA-N |
| Fcsp3 | 0.4791666666666667 |
| Logs | -3.738 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.595 |
| Compound Name | Ebenifoline E Iii |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 929.311 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 929.311 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 929.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.208340970149253 |
| Inchi | InChI=1S/C48H51NO18/c1-24-25(2)41(54)64-38-36(62-28(5)52)40(66-43(56)31-18-13-10-14-19-31)47(23-59-26(3)50)39(65-42(55)30-16-11-9-12-17-30)35(61-27(4)51)33-37(63-29(6)53)48(47,46(38,8)58)67-45(33,7)22-60-44(57)32-20-15-21-49-34(24)32/h9-21,24-25,33,35-40,58H,22-23H2,1-8H3/t24?,25?,33-,35-,36+,37-,38+,39-,40+,45+,46+,47-,48+/m1/s1 |
| Smiles | CC1C(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)C7=CC=CC=C7)OC(=O)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Laevis (Plant) Rel Props:Source_db:cmaup_ingredients