(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(butan-2-yl)-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-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: 119720
• Molecular Formular: C48H72O14
• Molecular Mass: 873.07688
• Monoisotopic Mass: 872.49220698
• SMILES: [C@@H]12[C@]3([C@H](OC/C/3=C\C=C\[C@@H]([C@@H](/C(=C/C[C@H]3O[C@]4(O[C@@H]([C@H](C=C4)C)C(CC)C)C[C@@H](OC1=O)C3)/C)O[C@@H]1O[C@H]([C@@H]([C@H](C1)OC)O[C@@H]1O[C@H]([C@@H]([C@H](C1)OC)O)C)C)C)[C@@H](C(=C2)C)O)O
• Canonical SMILES: CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C=C[C@@H]([C@H](O2)C(CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C
• InChI: InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25?,26-,28-,30-,31-,33?,34?,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1
• InChIKey: RRZXIRBKKLTSOM-KYBSPSRQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(butan-2-yl)-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-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: avermectin B1a
• Synonyms: (1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(butan-2-yl)-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan- 2-yl]oxy}-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',1 9'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

Database IDs

• PubChem SID: 162107751
• PubChem CID: 6858006

CALCULATED PROPERTIES

• Acid pKa: 12.467905
• H Acceptors: 13
• H Donor: 3
• LogD (pH = 5.5): 5.848433
• LogD (pH = 7.4): 5.848429
• Log P: 5.848433
• Molar Refractivity: 231.1798 cm^3
• Polarizability: 91.76681 Å^3
• Polar Surface Area: 170.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false