[(1S,4S,5S,6R,9S,10R,11R,12R,14R)-4-[(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: 163003143
Connections displayed (default: 10).
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| Topological Polar Surface Area | 110.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,4S,5S,6R,9S,10R,11R,12R,14R)-4-[(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 | 4.3 |
| Molecular Formula | C33H42O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FRRIZFCLGOVTAU-QDBNLASMSA-N |
| Fcsp3 | 0.6060606060606061 |
| Logs | -4.953 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.368 |
| Compound Name | [(1S,4S,5S,6R,9S,10R,11R,12R,14R)-4-[(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 | 550.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 550.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.565190400000001 |
| Inchi | InChI=1S/C33H42O7/c1-17(2)21(6)29(36)40-28-19(4)15-32-20(5)14-24-25(23(27(32)35)13-18(3)26(34)33(28,32)38)31(24,7)16-39-30(37)22-11-9-8-10-12-22/h8-13,15,17,20-21,23-26,28,34,38H,14,16H2,1-7H3/t20-,21-,23+,24-,25+,26-,28+,31-,32+,33+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]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 |
| 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