(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)-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: 157038
• Molecular Formular: C48H72O14
• Molecular Mass: 873.07688
• Monoisotopic Mass: 872.49220698
• SMILES: CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]1C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/2\CO[C@H]3[C@@]2(C(C=C([C@H]3O)C)C(=O)O1)O)C)O[C@H]1C[C@@H]([C@H]([C@@H](O1)C)O[C@H]1C[C@@H]([C@H]([C@@H](O1)C)O)OC)OC)\C)C
• 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(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@H](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/t25-,26-,28-,30-,31-,33+,34-,35?,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1
• InChIKey: RRZXIRBKKLTSOM-WCNZKLQGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (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)-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: (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)-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
• Synonyms: Avermectin B1; Abamectin; 阿维菌素 B1; 阿维菌素

Database IDs

• CAS Number: 71751-41-2
• MDL Number: MFCD01769550
• PubChem SID: 24899157; 162251175; 24870119
• PubChem CID: 71312393

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

PROPERTIES

Physical Property

• Flash Point: >150 °C; >302 °F

Safety Information

• RTECS: CL1203000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 20-28-50
• Safety Statements: 36/37/39-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H332-H400
• GHS Precautionary statements: P264-P273-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 2811 6.1/PG 1
• Storage Temperature: -20°C

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg

DETAILS

Sigma Aldrich - 31732

Legal Information
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