[(1S,3S,8R,10R,12S,16S)-5-(acetyloxymethyl)-16-hydroxy-8-methoxy-10-methyl-6-oxo-7,13,15-trioxatetracyclo[8.4.1.11,12.04,8]hexadec-4-en-3-yl] 2-methylprop-2-enoate
PubChem CID: 155548164
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4536938 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 908.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,3S,8R,10R,12S,16S)-5-(acetyloxymethyl)-16-hydroxy-8-methoxy-10-methyl-6-oxo-7,13,15-trioxatetracyclo[8.4.1.11,12.04,8]hexadec-4-en-3-yl] 2-methylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C22H28O10 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VTRCAZIYCNPMHA-YBHSVCOUSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -3.224 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.56 |
| Compound Name | [(1S,3S,8R,10R,12S,16S)-5-(acetyloxymethyl)-16-hydroxy-8-methoxy-10-methyl-6-oxo-7,13,15-trioxatetracyclo[8.4.1.11,12.04,8]hexadec-4-en-3-yl] 2-methylprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 452.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9564272000000014 |
| Inchi | InChI=1S/C22H28O10/c1-11(2)18(25)30-14-7-21-10-29-15(17(21)24)6-20(4,32-21)9-22(27-5)16(14)13(19(26)31-22)8-28-12(3)23/h14-15,17,24H,1,6-10H2,2-5H3/t14-,15-,17-,20+,21-,22+/m0/s1 |
| Smiles | CC(=C)C(=O)O[C@H]1C[C@]23CO[C@H]([C@@H]2O)C[C@@](O3)(C[C@@]4(C1=C(C(=O)O4)COC(=O)C)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyanthillium Cinereum (Plant) Rel Props:Source_db:cmaup_ingredients