[(1S,4S,5R,6R,9S,10R,11R,12S,14R)-7-[[(2R)-2,3-dimethylbutanoyl]oxymethyl]-4,5,6-trihydroxy-3,11,14-trimethyl-12-octanoyloxy-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate
PubChem CID: 163042404
Connections displayed (default: 10).
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| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,4S,5R,6R,9S,10R,11R,12S,14R)-7-[[(2R)-2,3-dimethylbutanoyl]oxymethyl]-4,5,6-trihydroxy-3,11,14-trimethyl-12-octanoyloxy-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C41H56O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BZHZKTXZUYERIW-PMXUOFSVSA-N |
| Fcsp3 | 0.6585365853658537 |
| Logs | -4.246 |
| Rotatable Bond Count | 17.0 |
| Logd | 4.203 |
| Compound Name | [(1S,4S,5R,6R,9S,10R,11R,12S,14R)-7-[[(2R)-2,3-dimethylbutanoyl]oxymethyl]-4,5,6-trihydroxy-3,11,14-trimethyl-12-octanoyloxy-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 708.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 708.387 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 708.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.608470623529414 |
| Inchi | InChI=1S/C41H56O10/c1-8-9-10-11-15-18-31(42)51-40-21-26(5)39-20-25(4)33(43)41(39,48)34(44)29(22-49-36(46)27(6)24(2)3)19-30(35(39)45)32(40)38(40,7)23-50-37(47)28-16-13-12-14-17-28/h12-14,16-17,19-20,24,26-27,30,32-34,43-44,48H,8-11,15,18,21-23H2,1-7H3/t26-,27-,30+,32-,33+,34-,38+,39+,40+,41-/m1/s1 |
| Smiles | CCCCCCCC(=O)O[C@@]12C[C@H]([C@]34C=C([C@@H]([C@]3([C@@H](C(=C[C@@H]([C@@H]1[C@]2(C)COC(=O)C5=CC=CC=C5)C4=O)COC(=O)[C@H](C)C(C)C)O)O)O)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