(2R,3S,4R,6R,8R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecan-6-yl 2-[(4-methylbenzenesulfonyl)oxy]acetate

• ChemBase ID: 178783
• Molecular Formular: C29H42O7S
• Molecular Mass: 534.70458
• Monoisotopic Mass: 534.26512468
• SMILES: [C@]1([C@H]([C@@H](C23[C@H](C([C@@H](C1)OC(=O)COS(=O)(=O)c1ccc(cc1)C)([C@@H](CC3)C)C)C(=O)CC2)C)O)(CC)C
• Canonical SMILES: CC[C@]1(C)C[C@@H](OC(=O)COS(=O)(=O)c2ccc(cc2)C)C2(C)[C@H](C)CCC3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3
• InChI: InChI=1S/C29H42O7S/c1-7-27(5)16-23(36-24(31)17-35-37(33,34)21-10-8-18(2)9-11-21)28(6)19(3)12-14-29(20(4)26(27)32)15-13-22(30)25(28)29/h8-11,19-20,23,25-26,32H,7,12-17H2,1-6H3/t19-,20+,23-,25+,26+,27-,28?,29?/m1/s1
• InChIKey: LLYWPLUTWPBBOB-QFMSHXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,6R,8R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0^1,^8]tetradecan-6-yl 2-[(4-methylbenzenesulfonyl)oxy]acetate
• IUPAC Traditional name: (2R,3S,4R,6R,8R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0^1,^8]tetradecan-6-yl 2-[(4-methylbenzenesulfonyl)oxy]acetate
• Synonyms: 2-[[(4-Methylphenyl)sulfonyl]oxy]acetic Acid (3aS,4R,5S,6R,8R,9R,9aR,10R)-6-Ethyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl Ester; 2'-Tosyloxy-dihydropleuromutilin

Database IDs

• CAS Number: 933762-22-2
• PubChem SID: 164234693
• PubChem CID: 46783736

CALCULATED PROPERTIES

• Acid pKa: 14.482149
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.46613
• LogD (pH = 7.4): 5.46613
• Log P: 5.46613
• Molar Refractivity: 140.1412 cm^3
• Polarizability: 56.733128 Å^3
• Polar Surface Area: 106.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - T683400

Intermediate in the preparation of Azamulin