Herbicidin N
AlkaPlorer ID: AK035120
Synonym: None
IUPAC Name: methyl (1S,3R,4R,5R,7S,9S,11S,12S,13S)-5-(6-aminopurin-9-yl)-1,4,12-trihydroxy-13-[(E)-2-(hydroxymethyl)but-2-enoyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11-carboxylate
Structure
SMILES: C/C=C(\CO)C(=O)O[C@H]1[C@H](O)[C@@H](C(=O)OC)O[C@H]2C[C@@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@H]3O[C@@]21O
InChI: InChI=1S/C22H27N5O11/c1-3-8(5-28)20(31)37-16-12(29)15(21(32)34-2)36-10-4-9-14(38-22(10,16)33)13(30)19(35-9)27-7-26-11-17(23)24-6-25-18(11)27/h3,6-7,9-10,12-16,19,28-30,33H,4-5H2,1-2H3,(H2,23,24,25)/b8-3+/t9-,10-,12+,13+,14-,15-,16-,19+,22-/m0/s1
InChIKey: HAERBKMGUFPZCC-NLGORASPSA-N
Reference
PubChem CID: 163109208
Source
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Properties Information
Molecule Weight: 537.4820000000003
TPSA？: 230.83
MolLogP？: -2.703999999999994
Number of H-Donors: 5
Number of H-Acceptors: 16
RingCount: 5
Activities Information
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