[(1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-16-oxo-7-tetracyclo[7.6.1.01,5.010,12]hexadeca-2,7-dienyl]methyl hexadecanoate
PubChem CID: 162983156
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-16-oxo-7-tetracyclo[7.6.1.01,5.010,12]hexadeca-2,7-dienyl]methyl hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.9 |
| Molecular Formula | C37H60O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TUIXIWSZFWDKQR-YQDGDYDPSA-N |
| Fcsp3 | 0.8378378378378378 |
| Logs | -4.086 |
| Rotatable Bond Count | 17.0 |
| Logd | 5.756 |
| Compound Name | [(1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-16-oxo-7-tetracyclo[7.6.1.01,5.010,12]hexadeca-2,7-dienyl]methyl hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.439 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.439 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 600.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.433062200000002 |
| Inchi | InChI=1S/C37H60O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(38)43-24-27-21-28-31-29(35(31,4)5)20-25(2)22-36(34(28)41)23-26(3)32(39)37(36,42)33(27)40/h21,23,25,28-29,31-33,39-40,42H,6-20,22,24H2,1-5H3/t25-,28+,29-,31+,32+,33-,36-,37-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H](C[C@]4(C2=O)C=C([C@@H]([C@]4([C@@H]1O)O)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Lathyris (Plant) Rel Props:Source_db:cmaup_ingredients