[(1R,3R,4R,6R,8R,10R,12R,13R,14S,15S)-1,12,14-triacetyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-8-(pyridine-3-carbonylperoxy)-5-oxatricyclo[11.3.0.04,6]hexadecan-10-yl] acetate
PubChem CID: 162833450
Connections displayed (default: 10).
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| Topological Polar Surface Area | 183.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,3R,4R,6R,8R,10R,12R,13R,14S,15S)-1,12,14-triacetyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-8-(pyridine-3-carbonylperoxy)-5-oxatricyclo[11.3.0.04,6]hexadecan-10-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C34H43NO13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PCEZVUHENFVWKP-QEIDTUIESA-N |
| Fcsp3 | 0.6176470588235294 |
| Logs | -3.627 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.55 |
| Compound Name | [(1R,3R,4R,6R,8R,10R,12R,13R,14S,15S)-1,12,14-triacetyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-8-(pyridine-3-carbonylperoxy)-5-oxatricyclo[11.3.0.04,6]hexadecan-10-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 673.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 673.273 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 673.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.239014400000001 |
| Inchi | InChI=1S/C34H43NO13/c1-16-14-34(46-22(7)39)26(27(16)43-20(5)37)28(44-21(6)38)17(2)24(42-19(4)36)13-25(47-48-32(41)23-11-10-12-35-15-23)33(8,9)31-29(45-31)18(3)30(34)40/h10-12,15-16,18,24-29,31H,2,13-14H2,1,3-9H3/t16-,18+,24+,25+,26+,27-,28-,29+,31-,34+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)[C@@H](C[C@H](C([C@@H]3[C@H](O3)[C@H](C2=O)C)(C)C)OOC(=O)C4=CN=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Kansui (Plant) Rel Props:Source_db:cmaup_ingredients