2,4-epi-neodysiherbaine   

GtoPdb Ligand ID: 4102

Synonyms: 2,4-epi-neoDH
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 166.82
Molecular weight 290.09
XLogP -3.26
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES [O-]C(=O)C(CC1(CC2C(O1)C(O)C(CO2)O)C(=O)[O-])[NH3+]
Isomeric SMILES [O-]C(=O)[C@@H](C[C@@]1(CC2C(O1)[C@@H](O)[C@H](CO2)O)C(=O)[O-])[NH3+]
InChI InChI=1S/C11H17NO8/c12-4(9(15)16)1-11(10(17)18)2-6-8(20-11)7(14)5(13)3-19-6/h4-8,13-14H,1-3,12H2,(H,15,16)(H,17,18)/p-1/t4-,5+,6?,7+,8?,11-/m1/s1
InChI Key NRTJEXLNSCGBJU-LUHIGIFZSA-M
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InChI standard key Download

Molecular structure representations generated using Open Babel