[(1S,4S,5R,6R,9R,10R,12R,14R)-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4E)-deca-2,4-dienoate
PubChem CID: 11123921
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,4S,5R,6R,9R,10R,12R,14R)-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4E)-deca-2,4-dienoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C30H42O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BMSQOSCSLGJQPZ-PQEBABGVSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.238 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.392 |
| Compound Name | [(1S,4S,5R,6R,9R,10R,12R,14R)-4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4E)-deca-2,4-dienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 498.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.706492000000002 |
| Inchi | InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-23(32)36-27-20(17-31)15-21-24-22(28(24,4)5)14-19(3)29(26(21)34)16-18(2)25(33)30(27,29)35/h10-13,15-16,19,21-22,24-25,27,31,33,35H,6-9,14,17H2,1-5H3/b11-10+,13-12+/t19-,21-,22-,24+,25+,27-,29+,30-/m1/s1 |
| Smiles | CCCCC/C=C/C=C/C(=O)O[C@@H]1C(=C[C@@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@@]4(C2=O)[C@]1([C@H](C(=C4)C)O)O)C)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Kansui (Plant) Rel Props:Source_db:cmaup_ingredients