[(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-9,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
PubChem CID: 11060407
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL6851 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-9,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Is Pains | False |
| Molecular Formula | C31H38O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VINWCUNFNJBSQA-IRZWYNESSA-N |
| Fcsp3 | 0.5161290322580645 |
| Rotatable Bond Count | 6.0 |
| Compound Name | [(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-9,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.262 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 522.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 522.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.89279770526316 |
| Inchi | InChI=1S/C31H38O7/c1-17-22(33)16-21-28(37-19(3)32)26-18(2)23(38-24(34)13-12-20-10-8-7-9-11-20)14-15-31(26,6)29(36)27(35)25(17)30(21,4)5/h7-13,21,23,26-29,35-36H,2,14-16H2,1,3-6H3/b13-12+/t21-,23-,26-,27+,28+,29-,31+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients