[(1R,2R,3R,4S,5S,7R,8S,9R,11S,16R)-1,2,8,11,16-pentaacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadec-10(14)-enyl] benzoate
PubChem CID: 10985398
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 195.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,3R,4S,5S,7R,8S,9R,11S,16R)-1,2,8,11,16-pentaacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadec-10(14)-enyl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C37H44O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SWSXELQHTSGROU-XNOAKYPBSA-N |
| Fcsp3 | 0.5945945945945946 |
| Logs | -2.143 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.927 |
| Compound Name | [(1R,2R,3R,4S,5S,7R,8S,9R,11S,16R)-1,2,8,11,16-pentaacetyloxy-7-hydroxy-5,9,12,12-tetramethyl-13-oxo-4-tetracyclo[7.6.1.03,7.010,14]hexadec-10(14)-enyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 712.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 712.273 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 712.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.088277823529414 |
| Inchi | InChI=1S/C37H44O14/c1-17-15-36(45)26(27(17)50-31(44)23-13-11-10-12-14-23)30(47-19(3)39)37(51-22(6)42)16-24-25(29(46-18(2)38)34(7,8)28(24)43)35(9,32(36)48-20(4)40)33(37)49-21(5)41/h10-14,17,26-27,29-30,32-33,45H,15-16H2,1-9H3/t17-,26+,27-,29-,30+,32-,33+,35+,36+,37+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H]([C@@]4(CC5=C([C@@H](C(C5=O)(C)C)OC(=O)C)[C@]([C@@H]2OC(=O)C)([C@H]4OC(=O)C)C)OC(=O)C)OC(=O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Paralias (Plant) Rel Props:Source_db:cmaup_ingredients