[(1R,2S,6R,7R,9S,10R,11S,12R,14R)-1-hydroxy-10,11,14-trimethyl-5-methylidene-4-oxospiro[3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecane-9,2'-oxirane]-7-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 162826048
Connections displayed (default: 10).
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| Topological Polar Surface Area | 97.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 878.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2S,6R,7R,9S,10R,11S,12R,14R)-1-hydroxy-10,11,14-trimethyl-5-methylidene-4-oxospiro[3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecane-9,2'-oxirane]-7-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C22H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RPAINGVMMMARLP-KSESBLNDSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -4.171 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.886 |
| Compound Name | [(1R,2S,6R,7R,9S,10R,11S,12R,14R)-1-hydroxy-10,11,14-trimethyl-5-methylidene-4-oxospiro[3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecane-9,2'-oxirane]-7-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 | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.264745800000001 |
| Inchi | InChI=1S/C22H28O7/c1-7-10(2)17(23)27-13-8-21(9-26-21)19(5)12(4)15-20(6,29-15)22(19,25)16-14(13)11(3)18(24)28-16/h7,12-16,25H,3,8-9H2,1-2,4-6H3/b10-7-/t12-,13-,14-,15-,16+,19+,20-,21-,22+/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2(CO2)[C@@]3([C@@H]([C@@H]4[C@]([C@@]3([C@@H]5[C@@H]1C(=C)C(=O)O5)O)(O4)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Rotundifolium (Plant) Rel Props:Source_db:cmaup_ingredients