Triptogelin G-2
PubChem CID: 44419629
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | triptogelin G-2, ((1S,2R,5S,6S,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo(7.2.1.01,6)dodecan-7-yl) benzoate, (1R,2R,5R,6R,7S,9S)-5-(Acetyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo(7.2.1.0,)dodecan-7-yl benzoic acid, (1R,2R,5R,6R,7S,9S)-5-(Acetyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0,]dodecan-7-yl benzoic acid, [(1S,2R,5S,6S,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate, CHEMBL374470, 145940-88-1 |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 666.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2R,5S,6S,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C24H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MDUQZKJGFROTKT-JSJPKNAYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.816 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.796 |
| Compound Name | Triptogelin G-2 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.044296448275862 |
| Inchi | InChI=1S/C24H32O5/c1-15-11-12-19(27-16(2)25)23(5)20(28-21(26)17-9-7-6-8-10-17)13-18-14-24(15,23)29-22(18,3)4/h6-10,15,18-20H,11-14H2,1-5H3/t15-,18-,19+,20+,23+,24+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]([C@@]2([C@]13C[C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Flagellaris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Microtropis Fokienensis (Plant) Rel Props:Source_db:cmaup_ingredients