[(1S,4S,5S,6R,9S,10R,11R,12R,14R)-5,6-dihydroxy-3,7,11,14-tetramethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate
PubChem CID: 155533717
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| Compound Synonyms | CHEMBL4469224 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,4S,5S,6R,9S,10R,11R,12R,14R)-5,6-dihydroxy-3,7,11,14-tetramethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C32H38O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WVAZHRRKTVJOSL-MESUKFDCSA-N |
| Fcsp3 | 0.53125 |
| Logs | -4.667 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.029 |
| Compound Name | [(1S,4S,5S,6R,9S,10R,11R,12R,14R)-5,6-dihydroxy-3,7,11,14-tetramethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 534.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.131369953846156 |
| Inchi | InChI=1S/C32H38O7/c1-7-17(2)28(35)39-27-19(4)15-31-20(5)14-23-24(22(26(31)34)13-18(3)25(33)32(27,31)37)30(23,6)16-38-29(36)21-11-9-8-10-12-21/h7-13,15,20,22-25,27,33,37H,14,16H2,1-6H3/b17-7-/t20-,22+,23-,24+,25-,27+,30-,31+,32+/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H]([C@@]4(C)COC(=O)C5=CC=CC=C5)C[C@H]3C)C)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Royleana (Plant) Rel Props:Source_db:cmaup_ingredients