[(1S,2S,3R,4S,5S,7S,9R,10R,12R,15S,16R,17S)-4,9,15-triacetyloxy-3-benzoyloxy-5,10-dihydroxy-2,6,6,12-tetramethyl-11,13-dioxatetracyclo[8.7.0.02,7.012,16]heptadecan-17-yl] benzoate
PubChem CID: 101180848
Connections displayed (default: 10).
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| Topological Polar Surface Area | 190.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2S,3R,4S,5S,7S,9R,10R,12R,15S,16R,17S)-4,9,15-triacetyloxy-3-benzoyloxy-5,10-dihydroxy-2,6,6,12-tetramethyl-11,13-dioxatetracyclo[8.7.0.02,7.012,16]heptadecan-17-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C39H46O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DSEMPJSEBYXTKS-HFUSNMKISA-N |
| Fcsp3 | 0.5641025641025641 |
| Logs | -4.01 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.376 |
| Compound Name | [(1S,2S,3R,4S,5S,7S,9R,10R,12R,15S,16R,17S)-4,9,15-triacetyloxy-3-benzoyloxy-5,10-dihydroxy-2,6,6,12-tetramethyl-11,13-dioxatetracyclo[8.7.0.02,7.012,16]heptadecan-17-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 738.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 738.289 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 738.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.391601769811323 |
| Inchi | InChI=1S/C39H46O14/c1-20(40)48-25-19-47-38(7)28(25)29(51-34(44)23-14-10-8-11-15-23)31-37(6)26(18-27(49-21(2)41)39(31,46)53-38)36(4,5)32(43)30(50-22(3)42)33(37)52-35(45)24-16-12-9-13-17-24/h8-17,25-33,43,46H,18-19H2,1-7H3/t25-,26+,27-,28+,29-,30+,31-,32-,33+,37+,38-,39+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@]1(O[C@@]4([C@H]([C@H]3OC(=O)C5=CC=CC=C5)[C@@H](CO4)OC(=O)C)C)O)([C@H]([C@H]([C@H](C2(C)C)O)OC(=O)C)OC(=O)C6=CC=CC=C6)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clerodendranthus Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients