(1'R,2R,4'S,5S,6S,8'R,13'R,20'R,21'R,24'S)-21',24'-dihydroxy-4-(methoxyimino)-5,11',13',22'-tetramethyl-6-(4-methylpent-2-en-2-yl)-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.14,8.020,24]pentacosane]-10',14',16',22'-tetraen-2'-one

• ChemBase编号: 156921
• 分子式: C37H53NO8
• 平均质量: 639.81862
• 单一同位素质量: 639.37711766
• SMILES: C[C@@H]1C/C(=C/C[C@@H]2C[C@@H](C[C@@]3(O2)C/C(=N/OC)/[C@@H]([C@H](O3)/C(=C/C(C)C)/C)C)OC(=O)[C@@H]2C=C([C@H]([C@@H]3[C@]2(/C(=C/C=C1)/CO3)O)O)C)/C
• Canonical SMILES: CO/N=C\1/C[C@]2(C[C@@H]3C[C@H](O2)C/C=C(\C)/C[C@@H](C)C=C/C=C\2/[C@]4([C@H](C(=O)O3)C=C(C)[C@H]([C@H]4OC2)O)O)O[C@@H]([C@H]1C)/C(=C/C(C)C)/C
• InChI: InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1
• InChIKey: YZBLFMPOMVTDJY-FUSIELABSA-N

名称和登记号

名称

• IUPAC标准名: (1'R,2R,4'S,5S,6S,8'R,13'R,20'R,21'R,24'S)-21',24'-dihydroxy-4-(methoxyimino)-5,11',13',22'-tetramethyl-6-(4-methylpent-2-en-2-yl)-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^4,^8.0^2^0,^2^4]pentacosane]-10',14',16',22'-tetraen-2'-one; (1'R,2R,4Z,4'S,5S,6S,8'R,10'E,13'R,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-4-(methoxyimino)-5,11',13',22'-tetramethyl-6-[(2E)-4-methylpent-2-en-2-yl]-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^4,^8.0^2^0,^2^4]pentacosane]-10',14',16',22'-tetraen-2'-one
• IUPAC传统名: (1'R,2R,4'S,5S,6S,8'R,13'R,20'R,21'R,24'S)-21',24'-dihydroxy-4-(methoxyimino)-5,11',13',22'-tetramethyl-6-(4-methylpent-2-en-2-yl)-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^4,^8.0^2^0,^2^4]pentacosane]-10',14',16',22'-tetraen-2'-one; moxidectin
• 别名: 莫西菌素; Moxidectin; (6R,23E,25S)-5-O-Demethyl-28-deoxy-25-[(1E)-1,3-dimethyl-1-buten-1-yl]-6,28-epoxy-23-(methoxyimino)milbemycin B; [6R,23E,25S(E)]-5-O-Demethyl-28-deoxy-25-(1,3-dimethyl-1-butenyl)-6,28-epoxy-23-(methoxyimino)milbemycin B; 23-Methoxime-LL-F 28249α; CL 301423; Cydectin; Equest; ProHeart 6; Quest; Vetdectin Oral Drench; Moxidectin

登记号

• CAS号: 113507-06-5
• MDL号: MFCD00866560
• PubChem SID: 162251058
• PubChem CID: 71312368

理论计算性质

• Acid pKa: 12.553557
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 5.66875
• LogD (pH = 7.4): 5.6696258
• Log P: 5.66964
• 摩尔折射率: 179.2214 cm^3
• 极化性: 69.5368 Å^3
• 极化表面积: 116.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

安全信息

• RTECS编号: PY5438800
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 25-50
• 安全公开号: 45-61
• GHS危险品标识: GHS06; GHS09
• GHS警示词: Danger
• GHS危险声明: H301-H400
• GHS警示性声明: P273-P301 + P310
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• 保存温度: -20°C

产品相关信息

• 级别: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C37H53NO8

详细说明

Sigma Aldrich - 33746

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - M744800

Moxidectin is a macrocyclic lactone and semisynthetic derivative of nemadectin. Moxidectin is a parasiticide used for the prevention and control of heartworm and intestinal worms. Moxidectin is is found in veterinary medicine used to treat animals such as

参考文献

• Bisset, S.A. et al.: New Zeal. Vet. J., 40, 97 (1992)
• Monahan, C.M. et al.: Vet. Parasitol., 63, 225 (1992)
• Glickman, L.T. et al.: Int. J. Appl. Res. Vet. Med., 3, 49 (1992)