(3E,5Z,7R,8S,9S,11Z,13Z,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-(propan-2-yl)oxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

• ChemBase编号: 134195
• 分子式: C35H58O9
• 平均质量: 622.82962
• 单一同位素质量: 622.40808344
• SMILES: C[C@H]1C/C(=C\C=C/[C@@H]([C@H](OC(=O)/C(=C\C(=C/[C@H]([C@H]1O)C)\C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]1(C[C@H]([C@@H]([C@H](O1)C(C)C)C)O)O)O)OC)/C
• Canonical SMILES: CO[C@H]1/C=C\C=C(\C)/C[C@H](C)[C@H](O)[C@@H](/C=C(\C=C(/C(=O)O[C@@H]1[C@H]([C@H]([C@@H]([C@@]1(O)C[C@@H](O)[C@@H]([C@H](O1)C(C)C)C)C)O)C)\OC)/C)C
• InChI: InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12-,20-13-,21-16-,29-17+/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33+,35+/m0/s1
• InChIKey: XDHNQDDQEHDUTM-ROZMNZCYSA-N

名称和登记号

名称

• IUPAC标准名: (3E,5Z,7R,8S,9S,11Z,13Z,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-(propan-2-yl)oxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
• IUPAC传统名: (3E,5Z,7R,8S,9S,11Z,13Z,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-6-isopropyl-5-methyloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
• 别名: Bafilomycin A1 from Streptomyces griseus

登记号

• CAS号: 88899-55-2
• MDL号: MFCD06795130
• Beilstein号: 4730700
• PubChem SID: 24891613; 162228472
• PubChem CID: 24870922

理论计算性质

• Acid pKa: 11.689453
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 5.0815225
• LogD (pH = 7.4): 5.0815005
• Log P: 5.081523
• 摩尔折射率: 174.5282 cm^3
• 极化性: 68.10323 Å^3
• 极化表面积: 134.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

产品相关信息

• 纯度: ≥90% (HPLC)
• 产品质量级别: PREMIUM

详细说明

Sigma Aldrich - B1793

Biochem/physiol Actions
A specific inhibitor of vacuolar type H+-ATPase (V-ATPase) in animal cells, plant cells and microorganisms.