4-[(1S,2R,3R,5S,7S,10R,11S,14R,15R,17R)-3,7,11,17-tetrahydroxy-2-(hydroxymethyl)-15-methyl-5-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]oxolan-2-one

• ChemBase编号: 132177
• 分子式: C29H46O12
• 平均质量: 586.66834
• 单一同位素质量: 586.29892691
• SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]1C[C@H]([C@@]2([C@@H]3[C@@H](CC[C@@]2(C1)O)[C@]1(CC[C@@H]([C@]1(C[C@H]3O)C)C1CC(=O)OC1)O)CO)O)O)O)O
• Canonical SMILES: OC[C@@]12[C@H](O)C[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1[C@H](O)C[C@]1([C@]2(O)CC[C@@H]1C1COC(=O)C1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C29H46O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h13-19,21-25,30-32,34-38H,3-12H2,1-2H3/t13-,14?,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
• InChIKey: ZTFGOPUOTATSAL-CFVDWFIMSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2R,3R,5S,7S,10R,11S,14R,15R,17R)-3,7,11,17-tetrahydroxy-2-(hydroxymethyl)-15-methyl-5-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]oxolan-2-one
• IUPAC传统名: 4-[(1S,2R,3R,5S,7S,10R,11S,14R,15R,17R)-3,7,11,17-tetrahydroxy-2-(hydroxymethyl)-15-methyl-5-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]oxolan-2-one
• 别名: 二氢乌本箭毒苷; Dihydroouabain

登记号

• CAS号: 1183-35-3
• EC号: 214-663-0
• MDL号: MFCD00049227
• PubChem SID: 162226454; 24278355
• PubChem CID: 6852401

理论计算性质

• Acid pKa: 12.209639
• 质子受体: 11
• 质子供体: 8
• LogD (pH = 5.5): -3.0472586
• LogD (pH = 7.4): -3.0472653
• Log P: -3.0472586
• 摩尔折射率: 140.0841 cm^3
• 极化性: 57.14552 Å^3
• 极化表面积: 206.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

安全信息

• RTECS编号: FH4551000
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 23/24/25
• 安全公开号: 36/37/39-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H311-H331
• GHS警示性声明: P261-P280-P301 + P310-P311
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

详细说明

Sigma Aldrich - D0670

Biochem/physiol Actions
Cardiac glycoside; an inhibitor of the sodium-potassium pump.