8-deoxy-neodysiherbaine   

GtoPdb Ligand ID: 4112

Synonyms: 8-deoxy-neoDH
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 146.59
Molecular weight 274.09
XLogP -2.66
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC1COC2C(C1)OC(C2)(CC(C(=O)[O-])[NH3+])C(=O)[O-]
Isomeric SMILES O[C@@H]1COC2C(C1)O[C@@](C2)(C[C@@H](C(=O)[O-])[NH3+])C(=O)[O-]
InChI InChI=1S/C11H17NO7/c12-6(9(14)15)2-11(10(16)17)3-8-7(19-11)1-5(13)4-18-8/h5-8,13H,1-4,12H2,(H,14,15)(H,16,17)/p-1/t5-,6-,7?,8?,11+/m0/s1
InChI Key JVLNPAVKDNEYGY-SCTSMQQKSA-M
Classification
Compound class Synthetic organic
IUPAC Name
(2R,6S)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-6-hydroxy-hexahydro-2H-furo[3,2-b]pyran-2-carboxylate
Synonyms
8-deoxy-neoDH
Database Links
GtoPdb PubChem SID 178100934
PubChem CID 73755079
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