(2S,3R,4R,5R)-2-{[(1R,2R,3S,4R,6R)-4,6-diamino-3-{[(1S)-6-amino-3-(aminomethyl)cyclohex-3-en-1-yl]oxy}-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol

• ChemBase ID: 191942
• Molecular Formular: C20H39N5O6
• Molecular Mass: 445.55356
• Monoisotopic Mass: 445.29003399
• SMILES: [C@@H]1([C@@H]([C@@H](O[C@H]2CC(=CCC2N)CN)[C@@H](C[C@H]1N)N)O)O[C@H]1[C@@H]([C@H]([C@](CO1)(O)C)NC)O
• Canonical SMILES: NCC1=CCC([C@H](C1)O[C@H]1[C@H](N)C[C@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)N)N
• InChI: InChI=1S/C20H39N5O6/c1-20(28)8-29-19(15(27)18(20)25-2)31-17-12(24)6-11(23)16(14(17)26)30-13-5-9(7-21)3-4-10(13)22/h3,10-19,25-28H,4-8,21-24H2,1-2H3/t10?,11-,12-,13+,14-,15-,16+,17-,18-,19+,20+/m1/s1
• InChIKey: NNLRZQJSHYCSMC-JLGPILBLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5R)-2-{[(1R,2R,3S,4R,6R)-4,6-diamino-3-{[(1S)-6-amino-3-(aminomethyl)cyclohex-3-en-1-yl]oxy}-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol
• IUPAC Traditional name: (2S,3R,4R,5R)-2-{[(1R,2R,3S,4R,6R)-4,6-diamino-3-{[(1S)-6-amino-3-(aminomethyl)cyclohex-3-en-1-yl]oxy}-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol

Database IDs

• PubChem SID: 164247852
• PubChem CID: 16397764

CALCULATED PROPERTIES

• Acid pKa: 12.550618
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -18.517284
• LogD (pH = 7.4): -13.117746
• Log P: -4.0853057
• Molar Refractivity: 113.1292 cm^3
• Polarizability: 46.761482 Å^3
• Polar Surface Area: 204.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds