[(1S,4S,5S,6R,9S,10R,11R,12S,14R)-4,12-bis[[(2R)-2,3-dimethylbutanoyl]oxy]-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate
PubChem CID: 163056598
Connections displayed (default: 10).
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| Topological Polar Surface Area | 136.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,4S,5S,6R,9S,10R,11R,12S,14R)-4,12-bis[[(2R)-2,3-dimethylbutanoyl]oxy]-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C39H52O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ONTMZBFZLCINHW-CCSBBELRSA-N |
| Fcsp3 | 0.6410256410256411 |
| Logs | -5.012 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.056 |
| Compound Name | [(1S,4S,5S,6R,9S,10R,11R,12S,14R)-4,12-bis[[(2R)-2,3-dimethylbutanoyl]oxy]-5,6-dihydroxy-3,7,11,14-tetramethyl-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 664.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 664.361 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 664.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.727483200000002 |
| Inchi | InChI=1S/C39H52O9/c1-20(2)25(8)33(42)47-32-23(6)17-37-24(7)18-38(48-34(43)26(9)21(3)4)29(28(31(37)41)16-22(5)30(40)39(32,37)45)36(38,10)19-46-35(44)27-14-12-11-13-15-27/h11-17,20-21,24-26,28-30,32,40,45H,18-19H2,1-10H3/t24-,25-,26-,28+,29-,30-,32+,36+,37+,38+,39+/m1/s1 |
| Smiles | C[C@@H]1C[C@@]2([C@@H]([C@]2(C)COC(=O)C3=CC=CC=C3)[C@@H]4C=C([C@H]([C@]5([C@@]1(C4=O)C=C([C@@H]5OC(=O)[C@H](C)C(C)C)C)O)O)C)OC(=O)[C@H](C)C(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients