[(1R,6S,8R,11S,12R,15S)-6-ethoxy-3,15-dimethyl-4,13-dioxo-5,14-dioxatetracyclo[6.6.1.02,6.012,15]pentadec-2-en-11-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 163018406
Connections displayed (default: 10).
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| Topological Polar Surface Area | 88.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 840.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,6S,8R,11S,12R,15S)-6-ethoxy-3,15-dimethyl-4,13-dioxo-5,14-dioxatetracyclo[6.6.1.02,6.012,15]pentadec-2-en-11-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C22H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HYRIBJKURUMLHW-HFCJRHEYSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -4.111 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.32 |
| Compound Name | [(1R,6S,8R,11S,12R,15S)-6-ethoxy-3,15-dimethyl-4,13-dioxo-5,14-dioxatetracyclo[6.6.1.02,6.012,15]pentadec-2-en-11-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.567445800000001 |
| Inchi | InChI=1S/C22H28O7/c1-6-11(3)18(23)27-14-9-8-13-10-22(26-7-2)15(12(4)19(24)29-22)17-21(13,5)16(14)20(25)28-17/h6,13-14,16-17H,7-10H2,1-5H3/b11-6-/t13-,14+,16-,17+,21+,22+/m1/s1 |
| Smiles | CCO[C@]12C[C@H]3CC[C@@H]([C@H]4[C@]3([C@H](C1=C(C(=O)O2)C)OC4=O)C)OC(=O)/C(=C\C)/C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Lapathifolia (Plant) Rel Props:Source_db:cmaup_ingredients