[(E)-2-[(1S,2S,7S)-5-(acetyloxymethyl)-2-(3-acetyloxy-4-methylpent-4-enyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
PubChem CID: 10029533
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL480285 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 995.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(E)-2-[(1S,2S,7S)-5-(acetyloxymethyl)-2-(3-acetyloxy-4-methylpent-4-enyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C29H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RVXIDAKARLZMMV-ATIRDTRSSA-N |
| Fcsp3 | 0.5517241379310345 |
| Logs | -2.446 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.386 |
| Compound Name | [(E)-2-[(1S,2S,7S)-5-(acetyloxymethyl)-2-(3-acetyloxy-4-methylpent-4-enyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.718012200000002 |
| Inchi | InChI=1S/C29H40O8/c1-18(2)15-27(33)35-14-11-25-24(16-20(5)30)28(34)23(17-36-21(6)31)9-12-29(25,8)13-10-26(19(3)4)37-22(7)32/h9,11,14-15,24-26H,3,10,12-13,16-17H2,1-2,4-8H3/b14-11+/t24-,25-,26?,29+/m0/s1 |
| Smiles | CC(=CC(=O)O/C=C/[C@H]1[C@@H](C(=O)C(=CC[C@]1(C)CCC(C(=C)C)OC(=O)C)COC(=O)C)CC(=O)C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viburnum Odoratissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all