methyl (1R,2S,4R,7E,9S,10S,11R)-9-hydroxy-4-methyl-10-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
PubChem CID: 162979559
Connections displayed (default: 10).
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| Topological Polar Surface Area | 112.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 809.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1R,2S,4R,7E,9S,10S,11R)-9-hydroxy-4-methyl-10-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C21H26O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JXROUJXCPKQFHH-QYKNEVFHSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.882 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.956 |
| Compound Name | methyl (1R,2S,4R,7E,9S,10S,11R)-9-hydroxy-4-methyl-10-[(Z)-2-methylbut-2-enoyl]oxy-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 406.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 406.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.434772200000001 |
| Inchi | InChI=1S/C21H26O8/c1-6-10(2)18(23)27-15-13-11(3)19(24)28-16(13)17-21(4,29-17)9-7-8-12(14(15)22)20(25)26-5/h6,8,13-17,22H,3,7,9H2,1-2,4-5H3/b10-6-,12-8+/t13-,14+,15+,16-,17+,21-/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@@H]2[C@H]([C@H]3[C@](O3)(CC/C=C(\[C@@H]1O)/C(=O)OC)C)OC(=O)C2=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Marschalliana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Neopicrorhiza Scrophulariiflora (Plant) Rel Props:Source_db:cmaup_ingredients