[(1S,4S,5S,6R,9S,10R,11R,12S,14R)-4-benzoyloxy-5,6-dihydroxy-3,7,11,14-tetramethyl-12-octanoyloxy-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate
PubChem CID: 24827333
Connections displayed (default: 10).
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| Topological Polar Surface Area | 136.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| 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-3,7,11,14-tetramethyl-12-octanoyloxy-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C42H50O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KXCPWVIZOYSHPB-SCKZURTDSA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -4.142 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.361 |
| Compound Name | [(1S,4S,5S,6R,9S,10R,11R,12S,14R)-4-benzoyloxy-5,6-dihydroxy-3,7,11,14-tetramethyl-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 | 698.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 698.345 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 698.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.439406247058827 |
| Inchi | InChI=1S/C42H50O9/c1-6-7-8-9-16-21-32(43)51-41-24-28(4)40-23-27(3)36(50-38(47)30-19-14-11-15-20-30)42(40,48)34(44)26(2)22-31(35(40)45)33(41)39(41,5)25-49-37(46)29-17-12-10-13-18-29/h10-15,17-20,22-23,28,31,33-34,36,44,48H,6-9,16,21,24-25H2,1-5H3/t28-,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)C)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