(5R,9R,13S,15S,15aS,16S,18aS,18bS)-16-benzyl-5,13-dihydroxy-9,15-dimethyl-14-methylidene-2H,3H,4H,5H,6H,7H,8H,9H,10H,13H,14H,15H,15aH,16H,17H,18H,18bH-oxacyclotetradeca[3,2-e]isoindole-2,18-dione

• ChemBase编号: 133471
• 分子式: C29H39NO5
• 平均质量: 481.62366
• 单一同位素质量: 481.28282335
• SMILES: C[C@@H]1CCC[C@H](CCC(=O)O[C@]23[C@@H](/C=C\C1)[C@@H](C(=C)[C@H]([C@H]2[C@@H](NC3=O)Cc1ccccc1)C)O)O
• Canonical SMILES: O[C@@H]1CCC[C@@H](C)C/C=C\[C@@H]2[C@]3(OC(=O)CC1)C(=O)N[C@H]([C@@H]3[C@@H](C(=C)[C@H]2O)C)Cc1ccccc1
• InChI: InChI=1S/C29H39NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14,18-19,22-24,26-27,31,33H,3,7,9-10,13,15-17H2,1-2H3,(H,30,34)/b14-8-/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1
• InChIKey: WIULKAASLBZREV-VROIVTGWSA-N

名称和登记号

名称

• IUPAC标准名: (5R,9R,13S,15S,15aS,16S,18aS,18bS)-16-benzyl-5,13-dihydroxy-9,15-dimethyl-14-methylidene-2H,3H,4H,5H,6H,7H,8H,9H,10H,13H,14H,15H,15aH,16H,17H,18H,18bH-oxacyclotetradeca[3,2-e]isoindole-2,18-dione
• IUPAC传统名: (5R,9R,13S,15S,15aS,16S,18aS,18bS)-16-benzyl-5,13-dihydroxy-9,15-dimethyl-14-methylidene-3H,4H,5H,6H,7H,8H,9H,10H,13H,15H,15aH,16H,17H,18bH-oxacyclotetradeca[3,2-e]isoindole-2,18-dione
• 别名: 二氢细胞松弛素 B; Dihydrocytochalasin B

登记号

• CAS号: 39156-67-7
• EC号: 254-324-4
• MDL号: MFCD12910542
• PubChem SID: 24893505; 162227748
• PubChem CID: 71308675

理论计算性质

• Acid pKa: 13.135505
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.6952925
• LogD (pH = 7.4): 3.6952918
• Log P: 3.6952925
• 摩尔折射率: 135.4777 cm^3
• 极化性: 53.228237 Å^3
• 极化表面积: 95.86 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, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2
• 保存温度: -20°C

详细说明

Sigma Aldrich - D1641

Application
Marker for high affinity cytochalasin B binding sites.
Biochem/physiol Actions
Effect on cell motility and morphology similar to that of cytochalasin B; does not inhibit glucose transport.