[(E)-2-[(1S,2S,7S)-5-(acetyloxymethyl)-2-[(E)-4-acetyloxy-4-methylpent-2-enyl]-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
PubChem CID: 10436591
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| Compound Synonyms | CHEMBL480484 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(E)-2-[(1S,2S,7S)-5-(acetyloxymethyl)-2-[(E)-4-acetyloxy-4-methylpent-2-enyl]-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C29H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KTRHPQOCDKSSMH-OMFZBCCCSA-N |
| Fcsp3 | 0.5517241379310345 |
| Logs | -4.535 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.228 |
| Compound Name | [(E)-2-[(1S,2S,7S)-5-(acetyloxymethyl)-2-[(E)-4-acetyloxy-4-methylpent-2-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 | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.374512200000001 |
| Inchi | InChI=1S/C29H40O8/c1-19(2)16-26(33)35-15-11-25-24(17-20(3)30)27(34)23(18-36-21(4)31)10-14-29(25,8)13-9-12-28(6,7)37-22(5)32/h9-12,15-16,24-25H,13-14,17-18H2,1-8H3/b12-9+,15-11+/t24-,25-,29-/m0/s1 |
| Smiles | CC(=CC(=O)O/C=C/[C@H]1[C@@H](C(=O)C(=CC[C@]1(C)C/C=C/C(C)(C)OC(=O)C)COC(=O)C)CC(=O)C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viburnum Odoratissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all