(4R)-N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-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]pentanamide

• ChemBase编号: 226250
• 分子式: C32H48ClNO4S
• 平均质量: 578.24582
• 单一同位素质量: 577.2992577
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H]3O)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)NCCSc1ccc(Cl)cc1)C)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)NCCSc1ccc(cc1)Cl)C)C)O)C
• InChI: InChI=1S/C32H48ClNO4S/c1-19(4-11-29(38)34-14-15-39-23-7-5-21(33)6-8-23)24-9-10-25-30-26(18-28(37)32(24,25)3)31(2)13-12-22(35)16-20(31)17-27(30)36/h5-8,19-20,22,24-28,30,35-37H,4,9-18H2,1-3H3,(H,34,38)/t19-,20+,22-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1
• InChIKey: YXNVWKAVWARGCM-QCHAHOTISA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-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]pentanamide
• IUPAC传统名: (4R)-N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-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]pentanamide

登记号

• PubChem SID: 164282160
• PubChem CID: 71692209

理论计算性质

• Acid pKa: 15.103756
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 4.673523
• LogD (pH = 7.4): 4.6735253
• Log P: 4.6735253
• 摩尔折射率: 159.3641 cm^3
• 极化性: 63.27149 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds