but-2-enedioic acid (1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecan-6-yl 2-{[2-(diethylamino)ethyl]sulfanyl}acetate

• ChemBase ID: 157985
• Molecular Formular: C32H51NO8S
• Molecular Mass: 609.81424
• Monoisotopic Mass: 609.3335386
• SMILES: CCN(CC)CCSCC(=O)O[C@@H]1C[C@@]([C@H]([C@@H]([C@@]23CCC([C@@]1([C@@H]2C(=O)CC3)C)C)C)O)(C)C=C.C(=C\C(=O)O)/C(=O)O
• Canonical SMILES: OC(=O)/C=C/C(=O)O.CCN(CCSCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@@H]([C@]23[C@H]([C@@]1(C)C(C)CC2)C(=O)CC3)C)CC
• InChI: InChI=1S/C28H47NO4S.C4H4O4/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28;5-3(6)1-2-4(7)8/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3;1-2H,(H,5,6)(H,7,8)/t19?,20-,22+,24-,25-,26+,27-,28-;/m0./s1
• InChIKey: YXQXDXAHCSEVSD-LSSDYKEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-2-enedioic acid (1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0^1,^8]tetradecan-6-yl 2-{[2-(diethylamino)ethyl]sulfanyl}acetate
• IUPAC Traditional name: butenedioic acid (1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0^1,^8]tetradecan-6-yl 2-{[2-(diethylamino)ethyl]sulfanyl}acetate
• Synonyms: Thiamutilin fumarate; Tiamulin fumarate; 硫粘菌素; 延胡索酸泰妙菌素

Database IDs

• CAS Number: 55297-96-6
• EC Number: 259-581-6
• MDL Number: MFCD00145407
• PubChem SID: 162252121; 24870470
• PubChem CID: 9938794

CALCULATED PROPERTIES

• Acid pKa: 14.425536
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1178626
• LogD (pH = 7.4): 2.407737
• Log P: 4.5014277
• Molar Refractivity: 140.7401 cm^3
• Polarizability: 55.918926 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: AG9560000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C32H51NO8S

DETAILS

Sigma Aldrich - 46959

Legal Information
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