(3S,4S,6S,6aR,10S,12S,15R,15aR,15bR)-3-benzyl-6,12,15-trihydroxy-4,10,12-trimethyl-5-methylidene-1H,2H,3H,4H,5H,6H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindol-1-one

• ChemBase编号: 156667
• 分子式: C28H37NO4
• 平均质量: 451.59768
• 单一同位素质量: 451.27225867
• SMILES: C[C@@H]1CC=C[C@@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](C=C[C@@](C1)(C)O)O)C(=O)N[C@H]3Cc1ccccc1)C)O
• Canonical SMILES: C[C@@H]1CC=C[C@@H]2[C@H](O)C(=C)[C@H]([C@@H]3[C@@]2([C@@H](C=C[C@@](C1)(C)O)O)C(=O)N[C@H]3Cc1ccccc1)C
• InChI: InChI=1S/C28H37NO4/c1-17-9-8-12-21-25(31)19(3)18(2)24-22(15-20-10-6-5-7-11-20)29-26(32)28(21,24)23(30)13-14-27(4,33)16-17/h5-8,10-14,17-18,21-25,30-31,33H,3,9,15-16H2,1-2,4H3,(H,29,32)/t17-,18+,21-,22-,23+,24-,25+,27+,28+/m0/s1
• InChIKey: UKQNIEMKORIOQM-HFZGEGEASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S,6S,6aR,10S,12S,15R,15aR,15bR)-3-benzyl-6,12,15-trihydroxy-4,10,12-trimethyl-5-methylidene-1H,2H,3H,4H,5H,6H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindol-1-one
• IUPAC传统名: (3S,4S,6S,6aR,10S,12S,15R,15aR,15bR)-3-benzyl-6,12,15-trihydroxy-4,10,12-trimethyl-5-methylidene-2H,3H,4H,6H,6aH,9H,10H,11H,15H,15bH-cycloundeca[e]isoindol-1-one
• 别名: Cytochalasin J from Phomopsis sp.

登记号

• CAS号: 53760-20-6
• MDL号: MFCD00077708
• PubChem SID: 162250804
• PubChem CID: 71312347

理论计算性质

• Acid pKa: 13.708873
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.929523
• LogD (pH = 7.4): 2.9295235
• Log P: 2.9295237
• 摩尔折射率: 131.8062 cm^3
• 极化性: 51.00005 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 欧盟危险性物质标志: 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 26/27/28-40
• 安全公开号: 22-36/37/39-45
• GHS危险品标识: GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H300-H310-H330-H351
• GHS警示性声明: P260-P264-P280-P284-P302 + P350-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2
• 保存温度: -20°C

产品相关信息

• 纯度: ≥99.0% (TLC)
• Empirical Formula (Hill Notation): C28H37NO4

详细说明

Sigma Aldrich - 30394

Biochem/physiol Actions
Arrests the cell cycle when applied in prophase or proanaphase. Microtubules at the centrosome are fragmented, and fewer microtubules insert into the kinetochore.1