[(1R,2R,4S,5S,6R,7R,9R,10S,11S,13R,15S)-2,7,9,10,11-pentaacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-5-yl] acetate
PubChem CID: 163087274
Connections displayed (default: 10).
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| Topological Polar Surface Area | 204.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,4S,5S,6R,7R,9R,10S,11S,13R,15S)-2,7,9,10,11-pentaacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-5-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C32H44O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YBKKAGOLXZOIRX-ICPRFOGGSA-N |
| Fcsp3 | 0.71875 |
| Logs | -2.834 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.038 |
| Compound Name | [(1R,2R,4S,5S,6R,7R,9R,10S,11S,13R,15S)-2,7,9,10,11-pentaacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-5-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 668.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 668.268 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 668.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.975071800000002 |
| Inchi | InChI=1S/C32H44O15/c1-13-12-31(46-21(9)38)22(24(13)41-16(4)33)25(42-17(5)34)14(2)26(43-18(6)35)27(44-19(7)36)29(45-20(8)37)30(10,11)28-23(39)15(3)32(31,40)47-28/h13,15,22,24-29,40H,2,12H2,1,3-11H3/t13-,15-,22+,24-,25-,26+,27+,28-,29+,31+,32+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)[C@H]([C@H]([C@H](C([C@@H]3C(=O)[C@@H]([C@]2(O3)O)C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients