[(1S,3R,17S,18R,19R,20S,21S,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]methyl acetate
PubChem CID: 10876437
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL506799 |
|---|---|
| Topological Polar Surface Area | 247.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3R,17S,18R,19R,20S,21S,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]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C36H45NO17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VWRGSMDCPWKKRO-YMYBHSDNSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.17 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.714 |
| Compound Name | [(1S,3R,17S,18R,19R,20S,21S,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]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 763.269 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 763.269 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 763.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.874747422222223 |
| Inchi | InChI=1S/C36H45NO17/c1-15-16(2)31(44)53-28-25(43)29(51-20(6)41)35(14-47-17(3)38)30(52-21(7)42)26(49-18(4)39)23-27(50-19(5)40)36(35,34(28,9)46)54-33(23,8)13-48-32(45)22-11-10-12-37-24(15)22/h10-12,15-16,23,25-30,43,46H,13-14H2,1-9H3/t15?,16?,23-,25+,26-,27-,28+,29+,30-,33+,34+,35+,36+/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)COC(=O)C)OC(=O)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Chiapensis (Plant) Rel Props:Source_db:cmaup_ingredients