[(1S,3S,4R,9R,10R,11R,12S,13R,15S,16S,17R,18S)-16-acetyloxy-18-benzoyloxy-13-hydroxy-8,8,11,15-tetramethyl-2,6-dioxo-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate
PubChem CID: 163028138
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 178.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1540.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,3S,4R,9R,10R,11R,12S,13R,15S,16S,17R,18S)-16-acetyloxy-18-benzoyloxy-13-hydroxy-8,8,11,15-tetramethyl-2,6-dioxo-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C41H46O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SWWGUGLXEUAOMQ-QZVLGKFZSA-N |
| Fcsp3 | 0.5609756097560976 |
| Logs | -3.65 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.891 |
| Compound Name | [(1S,3S,4R,9R,10R,11R,12S,13R,15S,16S,17R,18S)-16-acetyloxy-18-benzoyloxy-13-hydroxy-8,8,11,15-tetramethyl-2,6-dioxo-12-propanoyloxy-7,20-dioxapentacyclo[9.7.2.01,10.04,9.013,17]icosan-3-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 746.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 746.294 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 746.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.579841644444446 |
| Inchi | InChI=1S/C41H46O13/c1-7-26(43)51-37-39(6)32-28-25(18-27(44)54-38(28,4)5)31(52-35(46)23-14-10-8-11-15-23)33(45)40(32,20-49-39)34(53-36(47)24-16-12-9-13-17-24)29-30(50-22(3)42)21(2)19-41(29,37)48/h8-17,21,25,28-32,34,37,48H,7,18-20H2,1-6H3/t21-,25+,28+,29+,30-,31-,32-,34-,37+,39+,40-,41+/m0/s1 |
| Smiles | CCC(=O)O[C@@H]1[C@]2([C@@H]3[C@H]4[C@@H](CC(=O)OC4(C)C)[C@@H](C(=O)[C@@]3(CO2)[C@H]([C@@H]5[C@@]1(C[C@@H]([C@@H]5OC(=O)C)C)O)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Prolifera (Plant) Rel Props:Source_db:cmaup_ingredients