4-[(1S,2S,5S,7R,10R,11S,13S,14R,15R)-5,11,13-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase编号: 107646
• 分子式: C23H34O5
• 平均质量: 390.51306
• 单一同位素质量: 390.24062419
• SMILES: O=C1OCC(=C1)[C@@H]1[C@@]2([C@](O)(C[C@@H]1O)[C@@H]1CC[C@@H]3C[C@@H](O)CC[C@]3(C)[C@H]1CC2)C
• Canonical SMILES: O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@@H]([C@@H]2C1=CC(=O)OC1)O)C)C
• InChI: InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21+,22-,23+/m1/s1
• InChIKey: PVAMXWLZJKTXFW-VQMOFDJESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2S,5S,7R,10R,11S,13S,14R,15R)-5,11,13-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2,5-dihydrofuran-2-one; 4-[(1S,2S,5S,7R,10R,11S,13S,14R,15R)-5,11,13-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]-2,5-dihydrofuran-2-one
• IUPAC传统名: gitoxigenin
• 别名: 16β-Hydroxydigitoxigenin; 3β,14,16β,21-Tetrahydroxy-20(22)-norcholenic acid lactone; 3β,14,16β-Trihydroxy-5β,20(22)-cardenolide; 5β,20(22)-Cardenolide-3β,14,16β-triol; Gitoxigenin; GITOXIGENIN

登记号

• CAS号: 545-26-6
• EC号: 208-886-2
• MDL号: MFCD00021174
• Beilstein号: 96483
• PubChem SID: 162095452
• PubChem CID: 348482

理论计算性质

• Acid pKa: 6.8310256
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.666012
• LogD (pH = 7.4): 1.0149335
• Log P: 1.6857958
• 摩尔折射率: 105.1895 cm^3
• 极化性: 41.84968 Å^3
• 极化表面积: 86.99 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: ~230 °C
• 比旋光度: [α]20/D +30±2°, c = 1% in methanol

安全信息

• RTECS编号: FH5391000
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 1544
• 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): 1
• 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
• RID/ADR: UN 1544 6.1/PG 1

产品相关信息

• 纯度: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C23H34O5
• 分类: Rare Genuine Natural Compounds

详细说明

MP Biomedicals - 05204447

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 48940

Biochem/physiol Actions
Structure-activity relationships for 16β-substituted digitoxigenins as inhibitors of Na+/K+ ATPases.1