neovibsanin L
PubChem CID: 46866589
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| Compound Synonyms | neovibsanin L, CHEMBL1089876 |
|---|---|
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 864.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(E)-2-[(2R,3aS,8S,9R,9aS)-2-methoxy-8-[(E)-4-methoxy-4-methylpent-2-enyl]-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Is Pains | False |
| Molecular Formula | C27H40O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VJKNDCFFOHRDMX-FDQJKECFSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 9.0 |
| Compound Name | neovibsanin L |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.282 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 460.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 460.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.376088200000001 |
| Inchi | InChI=1S/C27H40O6/c1-19(2)16-23(28)31-15-11-21-25(5,13-9-12-24(3,4)29-7)14-10-20-18-32-22-17-26(6,30-8)33-27(20,21)22/h9-12,15-16,21-22H,13-14,17-18H2,1-8H3/b12-9+,15-11+/t21-,22+,25+,26-,27-/m1/s1 |
| Smiles | CC(=CC(=O)O/C=C/[C@@H]1[C@@](CC=C2[C@]13[C@H](C[C@](O3)(C)OC)OC2)(C)C/C=C/C(C)(C)OC)C |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients