[(1S,3R,17S,18S,19S,20R,21R,22R,23R,24R,25S)-19,21,22,24-tetraacetyloxy-18,25-dihydroxy-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-20-yl] benzoate
PubChem CID: 44575771
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL444119 |
|---|---|
| Topological Polar Surface Area | 247.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3R,17S,18S,19S,20R,21R,22R,23R,24R,25S)-19,21,22,24-tetraacetyloxy-18,25-dihydroxy-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-20-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C40H45NO17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XWKAQZKNPBZWNK-RMJHFGBWSA-N |
| Fcsp3 | 0.55 |
| Logs | -3.773 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.173 |
| Compound Name | [(1S,3R,17S,18S,19S,20R,21R,22R,23R,24R,25S)-19,21,22,24-tetraacetyloxy-18,25-dihydroxy-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-20-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 811.269 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 811.269 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 811.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.144401448275864 |
| Inchi | InChI=1S/C40H45NO17/c1-18-19(2)34(47)56-31-28(46)32(54-22(5)44)39(57-35(48)24-13-10-9-11-14-24)33(55-23(6)45)29(52-20(3)42)26-30(53-21(4)43)40(39,38(31,8)50)58-37(26,7)17-51-36(49)25-15-12-16-41-27(18)25/h9-16,18-19,26,28-33,46,50H,17H2,1-8H3/t18?,19?,26-,28+,29-,30-,31+,32+,33-,37+,38+,39-,40+/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)C)OC(=O)C6=CC=CC=C6)OC(=O)C)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Laevis (Plant) Rel Props:Source_db:cmaup_ingredients