[(1S,4S,5S,6R,9S,10R,11R,12S,14R)-4-benzoyloxy-12-[(2R)-2,3-dimethylbutanoyl]oxy-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate
PubChem CID: 162963624
Connections displayed (default: 10).
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| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,4S,5S,6R,9S,10R,11R,12S,14R)-4-benzoyloxy-12-[(2R)-2,3-dimethylbutanoyl]oxy-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C40H46O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QMPPBIGYOZETDT-KOENESGKSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.413 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.237 |
| Compound Name | [(1S,4S,5S,6R,9S,10R,11R,12S,14R)-4-benzoyloxy-12-[(2R)-2,3-dimethylbutanoyl]oxy-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 686.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 686.309 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 686.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.394347600000003 |
| Inchi | InChI=1S/C40H46O10/c1-22(2)25(5)34(44)50-39-19-24(4)38-18-23(3)33(49-36(46)27-15-11-8-12-16-27)40(38,47)31(42)28(20-41)17-29(32(38)43)30(39)37(39,6)21-48-35(45)26-13-9-7-10-14-26/h7-18,22,24-25,29-31,33,41-42,47H,19-21H2,1-6H3/t24-,25-,29+,30-,31-,33+,37+,38+,39+,40+/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)C6=CC=CC=C6)C)O)O)CO)OC(=O)[C@H](C)C(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients