ammonium 2-[(2R,3S,4S,5R,6S)-6-[(1R)-1-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S,5R)-3-{[(2R,4S,5S,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl]-2-hydroxy-4,5-dimethoxy-3-methyloxan-2-yl]acetate

• ChemBase ID: 157333
• Molecular Formular: C47H83NO17
• Molecular Mass: 934.15842
• Monoisotopic Mass: 933.5661002
• SMILES: C[C@H]1C[C@H]([C@@](O[C@@H]1[C@H]1C[C@@H]([C@@H](O1)[C@@]1(CC[C@@H](O1)[C@@]1(CC[C@@]2(O1)C[C@@H]([C@H]([C@H](O2)[C@@H](C)[C@H]1[C@@H]([C@H]([C@@H]([C@](O1)(CC(=O)[O-])O)C)OC)OC)C)O)C)C)O[C@@H]1C[C@@H]([C@H]([C@@H](O1)C)OC)OC)(C)O)C.[NH4+]
• Canonical SMILES: CO[C@H]1C[C@H](O[C@H]([C@@H]1OC)C)O[C@H]1C[C@@H](O[C@H]1[C@]1(C)CC[C@@H](O1)[C@]1(C)CC[C@@]2(O1)C[C@H](O)[C@H]([C@H](O2)[C@H]([C@@H]1O[C@](O)(CC(=O)[O-])[C@H]([C@@H]([C@H]1OC)OC)C)C)C)[C@H]1O[C@](C)(O)[C@@H](C[C@@H]1C)C.[NH4+]
• InChI: InChI=1S/C47H80O17.H3N/c1-23-18-24(2)45(9,51)61-36(23)31-19-32(58-35-20-30(53-10)40(55-12)28(6)57-35)42(59-31)44(8)15-14-33(60-44)43(7)16-17-46(64-43)21-29(48)25(3)37(62-46)26(4)38-41(56-13)39(54-11)27(5)47(52,63-38)22-34(49)50;/h23-33,35-42,48,51-52H,14-22H2,1-13H3,(H,49,50);1H3/t23-,24+,25+,26+,27-,28-,29-,30-,31+,32-,33+,35+,36-,37-,38-,39-,40-,41-,42+,43-,44-,45-,46+,47+;/m0./s1
• InChIKey: WQGJEAMPBSZCIF-HKSLRPGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium 2-[(2R,3S,4S,5R,6S)-6-[(1R)-1-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S,5R)-3-{[(2R,4S,5S,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl]-2-hydroxy-4,5-dimethoxy-3-methyloxan-2-yl]acetate
• IUPAC Traditional name: ammonium 2-[(2R,3S,4S,5R,6S)-6-[(1R)-1-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S,5R)-3-{[(2R,4S,5S,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy}-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl]-2-hydroxy-4,5-dimethoxy-3-methyloxan-2-yl]acetate
• Synonyms: Maduramycin ammonium; Maduramicin ammonium; 马度米星铵; 马杜霉素铵盐

Database IDs

• CAS Number: 84878-61-5
• MDL Number: MFCD00865282
• PubChem SID: 162251470; 24860844
• PubChem CID: 6917874

CALCULATED PROPERTIES

• Acid pKa: 4.0074344
• H Acceptors: 17
• H Donor: 3
• LogD (pH = 5.5): 3.2711616
• LogD (pH = 7.4): 1.6186899
• Log P: 4.7735076
• Molar Refractivity: 238.1188 cm^3
• Polarizability: 92.997665 Å^3
• Polar Surface Area: 211.58 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 25-27-36
• Safety Statements: 26-28-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H319
• GHS Precautionary statements: P264-P280-P302 + P350-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C47H83NO17

DETAILS

Sigma Aldrich - 34069

Legal Information
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