(4Z,6Z,8S,9S,10Z,12S,13R,14S,16S,17R)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate

• ChemBase编号: 132576
• 分子式: C30H42N2O9
• 平均质量: 574.66248
• 单一同位素质量: 574.28903093
• SMILES: C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(\[C@@H]([C@H](/C=C\C=C(/C(=O)NC2=CC(=O)C=C([C@@H]1OC)C2=O)\C)OC)OC(=O)N)/C)C)OC)OC
• Canonical SMILES: CO[C@@H]1[C@@H](C)/C=C(/C)\[C@H](OC(=O)N)[C@@H](OC)/C=C\C=C(/C(=O)NC2=CC(=O)C=C([C@@H]([C@H](C[C@@H]1OC)C)OC)C2=O)\C
• InChI: InChI=1S/C30H42N2O9/c1-16-10-9-11-23(37-5)28(41-30(31)36)18(3)12-17(2)27(40-8)24(38-6)13-19(4)26(39-7)21-14-20(33)15-22(25(21)34)32-29(16)35/h9-12,14-15,17,19,23-24,26-28H,13H2,1-8H3,(H2,31,36)(H,32,35)/b11-9-,16-10-,18-12-/t17-,19-,23-,24-,26+,27+,28-/m0/s1
• InChIKey: MCAHMSDENAOJFZ-GEBBTYDASA-N

名称和登记号

名称

• IUPAC标准名: (4Z,6Z,8S,9S,10Z,12S,13R,14S,16S,17R)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
• IUPAC传统名: (4Z,6Z,8S,9S,10Z,12S,13R,14S,16S,17R)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
• 别名: Herbimycin A from Streptomyces hygroscopicus

登记号

• CAS号: 70563-58-5
• MDL号: MFCD00151702
• Beilstein号: 4834067
• PubChem SID: 24895756; 162226853
• PubChem CID: 71308580

理论计算性质

• Acid pKa: 12.811985
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.6904206
• LogD (pH = 7.4): 2.6904192
• Log P: 2.6904206
• 摩尔折射率: 156.9016 cm^3
• 极化性: 59.414272 Å^3
• 极化表面积: 152.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: soluble7.5 mg/mL (DMSO stock solution can be diluted in phosphate buffered saline. The ratio of buffer:DMSO should be greater than 500:1.)
• 外观: yellow powder

安全信息

• RTECS编号: LX8930000
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95% (HPLC)

详细说明

Sigma Aldrich - H6649

Biochem/physiol Actions
An antibiotic that inhibits protein tyrosine kinase. Herbimycin A is a potent inhibitor of angiogenesis.
Caution
Hygroscopic and photosensitive