(4R)-4-[(1R,2S,5R,7R,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-10-en-14-yl]pentanoic acid

• ChemBase编号: 105399
• 分子式: C24H38O4
• 平均质量: 390.55612
• 单一同位素质量: 390.2770097
• SMILES: C[C@H](CCC(=O)O)[C@H]1CCC2=C3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@@H]([C@]12C)O)O
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CCC1=C3[C@@]([C@H](C[C@H]21)O)(C)[C@H](CC3)[C@@H](CCC(=O)O)C)C
• InChI: InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-16,18,20-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,18-,20+,21+,23+,24-/m1/s1
• InChIKey: XWJTYEGVQBFZHI-IMPNNSMHSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-[(1R,2S,5R,7R,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-10-en-14-yl]pentanoic acid; (4R)-4-[(1R,2S,5R,7R,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadec-10-en-14-yl]pentanoic acid
• IUPAC传统名: apocholic acid
• 别名: 3α,12α-二羟基-5β-胆甾-8(14)烯-24-酸; 5β,8(14)-胆烯-24-酸-3α,12α-二醇; 去水胆酸; 原胆酸; Apocholic acid; 3α,12α-Dihydroxy-5β,8(14)-cholen-24-oic acid; 3α,12α-Dihydroxy-5β-chol-8(14)en-24-oic acid; 5β,8(14)-Cholen-24-oic acid-3α,12α-diol; APOCHOLIC ACID

登记号

• CAS号: 641-81-6
• MDL号: MFCD00003622
• PubChem SID: 24855723; 162093605
• PubChem CID: 101818

理论计算性质

• Acid pKa: 4.614775
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4046028
• LogD (pH = 7.4): 0.6280378
• Log P: 3.342022
• 摩尔折射率: 109.7802 cm^3
• 极化性: 43.52601 Å^3
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 171-174°C; 175-176 °C(lit.)
• 比旋光度: [α]25/D +45.0°, c = 1 in methanol

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: FZ5075000
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 96%
• Empirical Formula (Hill Notation): C24H38O4

详细说明

MP Biomedicals - 02190021

Dehydration product of cholic acid, with
C₈-14 double bond that is inert to most reagents and cannot be catalytically hydrogenated.