(1S,2R,3S,4S,6R,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: 157348
• Molecular Formular: C28H47NO4S
• Molecular Mass: 493.74208
• Monoisotopic Mass: 493.32257999
• SMILES: CCN(CC)CCSCC(=O)O[C@@H]1C[C@@]([C@H]([C@@H]([C@@]23CCC(C1([C@@H]2C(=O)CC3)C)C)C)O)(C)C=C
• Canonical SMILES: CCN(CCSCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@@H]([C@]23[C@H](C1(C)C(C)CC2)C(=O)CC3)C)CC
• InChI: InChI=1S/C28H47NO4S/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/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19?,20-,22+,24-,25-,26+,27?,28-/m0/s1
• InChIKey: UURAUHCOJAIIRQ-HXKXTKSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,3S,4S,6R,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: (1S,2R,3S,4S,6R,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: (1S,2R,3S,4S,6R,7S,14R)-6-[(2-Diethylaminoethylthio)acetoxy]-3-hydroxy-2,4,7,14-tetramethyl-4-vinyltricyclo[5,4,3,01.8]tetradecan-9-one; Tiamulin; (1S,2R,3S,4S,6R,7S,14R)-6-[(2-二乙氨乙硫基)乙酰氧基]-3-羟基-2,4,7,14-四甲基-4-乙烯基三环[5,4,3,01.8]十四烷-9-酮; 硫姆林

Database IDs

• CAS Number: 55297-95-5
• EC Number: 259-580-0
• PubChem SID: 162251485; 24860813
• PubChem CID: 16212198

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: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: AG9552000
• German water hazard class: 2
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C28H47NO4S

DETAILS

Sigma Aldrich - 34044

Legal Information
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