[(1R,4S,6S,8R,11S,12R,15S)-4-hydroxy-6-methoxy-3,15-dimethyl-13-oxo-5,14-dioxatetracyclo[6.6.1.02,6.012,15]pentadec-2-en-11-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 162879534
Connections displayed (default: 10).
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| Topological Polar Surface Area | 91.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 784.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,4S,6S,8R,11S,12R,15S)-4-hydroxy-6-methoxy-3,15-dimethyl-13-oxo-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 | 1.2 |
| Molecular Formula | C21H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ROMKGHRUHZIGOA-JQQXJZFASA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -3.679 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.301 |
| Compound Name | [(1R,4S,6S,8R,11S,12R,15S)-4-hydroxy-6-methoxy-3,15-dimethyl-13-oxo-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 | 392.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 392.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7525776000000004 |
| Inchi | InChI=1S/C21H28O7/c1-6-10(2)17(22)26-13-8-7-12-9-21(25-5)14(11(3)18(23)28-21)16-20(12,4)15(13)19(24)27-16/h6,12-13,15-16,18,23H,7-9H2,1-5H3/b10-6-/t12-,13+,15-,16+,18+,20+,21+/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1CC[C@@H]2C[C@]3(C(=C([C@H](O3)O)C)[C@H]4[C@@]2([C@H]1C(=O)O4)C)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Lapathifolia (Plant) Rel Props:Source_db:cmaup_ingredients