MSVIII-19   Click here for help

GtoPdb Ligand ID: 4258

Synonyms: 8,9-dideoxyneodysiherbaine
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 126.36
Molecular weight 258.1
XLogP -1.63
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES [O-]C(=O)C(CC1(OC2C(C1)OCCC2)C(=O)[O-])[NH3+]
Isomeric SMILES [O-]C(=O)[C@H](C[C@]1(O[C@H]2[C@@H](C1)OCCC2)C(=O)[O-])[NH3+]
InChI InChI=1S/C11H17NO6/c12-6(9(13)14)4-11(10(15)16)5-8-7(18-11)2-1-3-17-8/h6-8H,1-5,12H2,(H,13,14)(H,15,16)/p-1/t6-,7+,8+,11+/m0/s1
InChI Key RZIYCCQNKHONBB-PRKAOEEVSA-M
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R,3aR,7aR)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-hexahydro-2H-furo[3,2-b]pyran-2-carboxylate
Synonyms Click here for help
8,9-dideoxyneodysiherbaine
Database Links Click here for help
GtoPdb PubChem SID 178101075
PubChem CID 72199906
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