12-O-Tiglylphorbol-13-isobutyrate
PubChem CID: 73350378
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 12-O-Tiglylphorbol-13-isobutyrate, CHEMBL2375787, 92214-54-5, [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylpropanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate, ((1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylpropanoyloxy)-5-oxo-14-tetracyclo(8.5.0.02,6.011,13)pentadeca-3,8-dienyl) (E)-2-methylbut-2-enoate, BDBM50067483, 12-O-Tiglylphorbol-13 ?Cisobutyrate, AKOS040745092, 12-O-Tiglylphorbol-13-isobutyric acid, HY-107227, CS-0027709 |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylpropanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C29H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MVWXLRYZCZSBKW-RXYGMQKRSA-N |
| Fcsp3 | 0.6896551724137931 |
| Logs | -4.242 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.104 |
| Compound Name | 12-O-Tiglylphorbol-13-isobutyrate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 516.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.1813122000000025 |
| Inchi | InChI=1S/C29H40O8/c1-9-15(4)25(33)36-23-17(6)28(35)19(21-26(7,8)29(21,23)37-24(32)14(2)3)11-18(13-30)12-27(34)20(28)10-16(5)22(27)31/h9-11,14,17,19-21,23,30,34-35H,12-13H2,1-8H3/b15-9+/t17-,19+,20-,21-,23-,27-,28-,29-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)C(C)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients