(1'R,2S,4'S,5S,6R,8'R,12'S,13'S,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-4-methoxy-5-{[(2S,4R,5R,6R)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.14,8.020,24]pentacosane]-10',14',16',22'-tetraen-2'-one

• ChemBase ID: 127241
• Molecular Formular: C49H75NO13
• Molecular Mass: 886.1187
• Monoisotopic Mass: 885.52384147
• SMILES: C/C/1=C\C[C@@H]2C[C@H](OC(=O)[C@H]3[C@@]4(/C(=C/C=C/[C@@H]([C@@H]1O[C@H]1C[C@H](OC)[C@@H](O[C@@H]5O[C@H](C)[C@@H](NC)[C@H](OC)C5)[C@H](C)O1)C)/CO[C@@H]4[C@H](O)C(=C3)C)O)C[C@]1(C=C[C@H](C)[C@@H]([C@@H](C)CC)O1)O2
• Canonical SMILES: CC[C@@H]([C@H]1O[C@@]2(C=C[C@@H]1C)O[C@@H]1C/C=C(\C)/[C@@H](O[C@H]3C[C@H](OC)[C@H]([C@@H](O3)C)O[C@H]3C[C@@H](OC)[C@@H]([C@H](O3)C)NC)[C@@H](C)/C=C/C=C\3/[C@]4([C@H](C(=O)O[C@H](C2)C1)C=C(C)[C@H]([C@H]4OC3)O)O)C
• InChI: InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/t26-,27-,29-,31+,32-,34+,35-,36-,37+,38-,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+/m0/s1
• InChIKey: CXEGAUYXQAKHKJ-WGKDHYQISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2S,4'S,5S,6R,8'R,12'S,13'S,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-4-methoxy-5-{[(2S,4R,5R,6R)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1^4,^8.0^2^0,^2^4]pentacosane]-10',14',16',22'-tetraen-2'-one
• IUPAC Traditional name: (1'R,2S,4'S,5S,6R,8'R,12'S,13'S,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-4-methoxy-5-{[(2S,4R,5R,6R)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1^4,^8.0^2^0,^2^4]pentacosane]-10',14',16',22'-tetraen-2'-one
• Synonyms: 4′′-Deoxy-4′′-epi-methylaminoavermectin B1; Epimethylamino-4′′-deoxyavermectin; MK 243; EMA; GWN 1972; Emamectin

Database IDs

• CAS Number: 119791-41-2
• PubChem SID: 162221562
• PubChem CID: 57507888
• Unique Ingredient Identifier: 8C43B81H4W
• Wikipedia Title: Emamectin

CALCULATED PROPERTIES

• Acid pKa: 12.553787
• H Acceptors: 13
• H Donor: 3
• LogD (pH = 5.5): 3.029613
• LogD (pH = 7.4): 4.249548
• Log P: 6.1741314
• Molar Refractivity: 237.6119 cm^3
• Polarizability: 94.48503 Å^3
• Polar Surface Area: 161.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: 30-50 ppm (pH 7) in water
• Apperance: White or faintly yellow powder
• Melting Point: 141 - 146°C

Safety Information

• RTECS: CL1203005
• Risk Statements: R25 R36 R50 R57 R58
• Safety Statements: S26 S36 S45 S60 S61
• NFPA704:
  

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