[(E)-2-[(1R,2R,7R)-5-(hydroxymethyl)-2-[(E)-4-methoxy-4-methylpent-2-enyl]-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
PubChem CID: 163056865
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| Topological Polar Surface Area | 89.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 810.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(E)-2-[(1R,2R,7R)-5-(hydroxymethyl)-2-[(E)-4-methoxy-4-methylpent-2-enyl]-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Is Pains | False |
| Molecular Formula | C26H38O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NRPDVSQCYBOWBQ-OEOYNPKASA-N |
| Fcsp3 | 0.5769230769230769 |
| Rotatable Bond Count | 11.0 |
| Compound Name | [(E)-2-[(1R,2R,7R)-5-(hydroxymethyl)-2-[(E)-4-methoxy-4-methylpent-2-enyl]-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.267 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 446.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 446.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.100420800000001 |
| Inchi | InChI=1S/C26H38O6/c1-18(2)15-23(29)32-14-10-22-21(16-19(3)28)24(30)20(17-27)9-13-26(22,6)12-8-11-25(4,5)31-7/h8-11,14-15,21-22,27H,12-13,16-17H2,1-7H3/b11-8+,14-10+/t21-,22-,26-/m1/s1 |
| Smiles | CC(=CC(=O)O/C=C/[C@@H]1[C@H](C(=O)C(=CC[C@@]1(C)C/C=C/C(C)(C)OC)CO)CC(=O)C)C |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients