[(1S,4S,5S,6R,9S,10R,11R,12S,14R)-4-benzoyloxy-5,6-dihydroxy-7-(hydroxymethyl)-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: 24827455
Connections displayed (default: 10).
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| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,4S,5S,6R,9S,10R,11R,12S,14R)-4-benzoyloxy-5,6-dihydroxy-7-(hydroxymethyl)-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 | 5.8 |
| Molecular Formula | C42H50O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NNFUSJQVOIASDU-BUIOBAMWSA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -4.095 |
| Rotatable Bond Count | 16.0 |
| Logd | 3.949 |
| Compound Name | [(1S,4S,5S,6R,9S,10R,11R,12S,14R)-4-benzoyloxy-5,6-dihydroxy-7-(hydroxymethyl)-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 | 714.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 714.34 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 714.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.028251630769233 |
| Inchi | InChI=1S/C42H50O10/c1-5-6-7-8-15-20-32(44)52-41-23-27(3)40-22-26(2)36(51-38(48)29-18-13-10-14-19-29)42(40,49)34(45)30(24-43)21-31(35(40)46)33(41)39(41,4)25-50-37(47)28-16-11-9-12-17-28/h9-14,16-19,21-22,27,31,33-34,36,43,45,49H,5-8,15,20,23-25H2,1-4H3/t27-,31+,33-,34-,36+,39+,40+,41+,42+/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)CO)O)O)OC(=O)C6=CC=CC=C6)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