2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido](1-13C)acetic acid

• ChemBase编号: 136054
• 分子式: C26H43NO6
• 平均质量: 466.61537484
• 单一同位素质量: 466.31239294
• SMILES: C[C@H](CCC(=O)NC[13C](=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]1[C@H]2[C@@H](C[C@H]2[C@@]1(CC[C@H](C2)O)C)O)O)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NC[13C](=O)O)C)C)O)C
• InChI: InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1/i23+1
• InChIKey: RFDAIACWWDREDC-JSLOLQEMSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamido](1-^1^3C)acetic acid
• IUPAC传统名: [(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamido](^1^3C)acetic acid
• 别名: 甘氨胆酸-甘氨酰基-1-13C; Glycocholic acid-(glycyl-1-13C)

登记号

• MDL号: MFCD00167403
• PubChem SID: 162230325
• PubChem CID: 16212151

理论计算性质

• Acid pKa: 3.773337
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -0.35080916
• LogD (pH = 7.4): -1.8972445
• Log P: 1.3772112
• 摩尔折射率: 123.5928 cm^3
• 极化性: 49.32588 Å^3
• 极化表面积: 127.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 165-168 °C(lit.)
• 质量偏移: M+1

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N)
• 联合国危险货物编号: 3077
• 德国WGK号: 3
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 51/53
• 安全公开号: 61
• RID/ADR: UN 3077 9/PG 3

产品相关信息

• 同位素纯度: 99 atom % 13C
• Mol. Weight: mol wt 466.65 by atom % calculation
• Empirical Formula (Hill Notation): 13CC25H43NO6

详细说明

Sigma Aldrich - 605891

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.