(2R,3S,4S,5S,6R)-2-{[(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(2R,3S,4R,5S)-5-{[(1R,2R,3S,5R,6S)-3,5-diamino-2-{[(2S,3R,5S,6R)-3-amino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxycyclohexyl]oxy}-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}-4-hydroxyoxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol; sulfuric acid

• ChemBase ID: 131123
• Molecular Formular: C29H57N5O22S
• Molecular Mass: 859.84818
• Monoisotopic Mass: 859.32158949
• SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]1[C@@H](C[C@@H]([C@H](O1)CO)O)N)O[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)CN)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)N)O)O)N.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](CN)[C@H]([C@@H]([C@H]1N)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O[C@@H]1[C@@H](O)[C@H](N)C[C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H](C[C@H]1N)O)N
• InChI: InChI=1S/C29H55N5O18.H2O4S/c30-3-11-23(51-28-20(43)19(42)17(40)13(5-36)47-28)18(41)15(34)27(45-11)50-24-14(6-37)48-29(21(24)44)52-25-16(39)7(31)1-8(32)22(25)49-26-9(33)2-10(38)12(4-35)46-26;1-5(2,3)4/h7-29,35-44H,1-6,30-34H2;(H2,1,2,3,4)/t7-,8+,9-,10+,11+,12-,13-,14-,15-,16+,17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+;/m1./s1
• InChIKey: STOAZZFOPVGXEX-YUBJJYSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5S,6R)-2-{[(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(2R,3S,4R,5S)-5-{[(1R,2R,3S,5R,6S)-3,5-diamino-2-{[(2S,3R,5S,6R)-3-amino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxycyclohexyl]oxy}-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}-4-hydroxyoxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol; sulfuric acid
• IUPAC Traditional name: lividomycin A; sulfuric acid
• Synonyms: Lividomycin A sulfate salt

Database IDs

• CAS Number: 54911-32-9
• MDL Number: MFCD05866677
• PubChem SID: 24896371; 162225401
• PubChem CID: 21140456

CALCULATED PROPERTIES

• Acid pKa: 12.01862
• H Acceptors: 23
• H Donor: 15
• LogD (pH = 5.5): -23.217367
• LogD (pH = 7.4): -16.50857
• Log P: -9.388837
• Molar Refractivity: 165.559 cm^3
• Polarizability: 70.48543 Å^3
• Polar Surface Area: 406.24 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: WK2140000
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 61-20/21/22
• Safety Statements: 53-22-36/37/39-45
• Storage Temperature: 2-8°C