(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxy-N-{3-[(4R)-N-{3-[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanamido]propyl}-4-[(1R,2S,5S,7S,9S,10S,11S,14S,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]propyl}hexanamide

• ChemBase编号: 92107
• 分子式: C42H75N3O16
• 平均质量: 878.0554
• 单一同位素质量: 877.51473334
• SMILES: N(C(=O)CC[C@H]([C@H]1[C@@]2([C@H]([C@@H]3[C@H]([C@@]4([C@@H](C[C@@H](O)CC4)C[C@@H]3O)C)C[C@@H]2O)CC1)C)C)(CCCNC(=O)[C@@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)CCCNC(=O)[C@@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O
• Canonical SMILES: OC[C@@H]([C@H]([C@H]([C@H](C(=O)NCCCN(C(=O)CC[C@H]([C@@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@@H]1[C@@H]2[C@@H](O)C[C@H]2[C@]1(C)CC[C@@H](C2)O)C)CCCNC(=O)[C@@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C42H75N3O16/c1-21(24-7-8-25-32-26(18-30(52)42(24,25)3)41(2)11-10-23(48)16-22(41)17-27(32)49)6-9-31(53)45(14-4-12-43-39(60)37(58)35(56)33(54)28(50)19-46)15-5-13-44-40(61)38(59)36(57)34(55)29(51)20-47/h21-30,32-38,46-52,54-59H,4-20H2,1-3H3,(H,43,60)(H,44,61)/t21-,22+,23+,24+,25+,26-,27+,28+,29+,30+,32-,33-,34-,35-,36-,37-,38-,41+,42-/m1/s1
• InChIKey: ZWEVPYNPHSPIFU-BTNCCXBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4R,5S)-2,3,4,5,6-pentahydroxy-N-{3-[(4R)-N-{3-[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanamido]propyl}-4-[(1R,2S,5S,7S,9S,10S,11S,14S,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]propyl}hexanamide
• IUPAC传统名: (2R,3R,4R,5S)-2,3,4,5,6-pentahydroxy-N-{3-[(4R)-N-{3-[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanamido]propyl}-4-[(1R,2S,5S,7S,9S,10S,11S,14S,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]propyl}hexanamide
• 别名: N,N-Bis3-D-gluconamidopropyl-cholamide; Bigchap

登记号

• CAS号: 86303-22-2
• MDL号: MFCD00082541
• PubChem SID: 162078805
• PubChem CID: 71299586

理论计算性质

• Acid pKa: 11.701898
• 质子受体: 16
• 质子供体: 15
• LogD (pH = 5.5): -6.0862484
• LogD (pH = 7.4): -6.08627
• Log P: -6.086248
• 摩尔折射率: 218.1775 cm^3
• 极化性: 87.18531 Å^3
• 极化表面积: 341.5 Å^2
• 可自由旋转的化学键: 22
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant

详细说明

Apollo Scientific Ltd - OR8501T

Homogeneous nonionic detergent with bile acid hydrophobic group.