[(1R,3R,4R,6R,8S,9S,10S,12R,13R,14S,15S)-1,8,9,12,14-pentaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-10-yl] benzoate
PubChem CID: 156021487
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4647657 |
|---|---|
| Topological Polar Surface Area | 187.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,3R,4R,6R,8S,9S,10S,12R,13R,14S,15S)-1,8,9,12,14-pentaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-10-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C37H46O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KPMSYADQNQFYKO-IVWXFLDDSA-N |
| Fcsp3 | 0.5945945945945946 |
| Logs | -3.995 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.395 |
| Compound Name | [(1R,3R,4R,6R,8S,9S,10S,12R,13R,14S,15S)-1,8,9,12,14-pentaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-10-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 714.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 714.289 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 714.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.812677023529413 |
| Inchi | InChI=1S/C37H46O14/c1-17-16-37(51-24(8)42)26(27(17)45-20(4)38)28(46-21(5)39)18(2)29(50-35(44)25-14-12-11-13-15-25)31(47-22(6)40)34(48-23(7)41)36(9,10)33-30(49-33)19(3)32(37)43/h11-15,17,19,26-31,33-34H,2,16H2,1,3-10H3/t17-,19+,26+,27-,28-,29-,30+,31+,33-,34+,37+/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]3[C@H](O3)[C@H](C2=O)C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients