(4R)-N-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}-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: 227194
• 分子式: C30H46N2O4S
• 平均质量: 530.76224
• 单一同位素质量: 530.31782896
• SMILES: c1(nc2c(s1)CCC2)NC(=O)CC[C@H]([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H]3O)C[C@@H](CC4)O)C)C[C@@H]2O)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)Nc1sc2c(n1)CCC2)C)C)O)C
• InChI: InChI=1S/C30H46N2O4S/c1-16(7-10-26(36)32-28-31-22-5-4-6-24(22)37-28)19-8-9-20-27-21(15-25(35)30(19,20)3)29(2)12-11-18(33)13-17(29)14-23(27)34/h16-21,23,25,27,33-35H,4-15H2,1-3H3,(H,31,32,36)/t16-,17+,18-,19-,20+,21+,23-,25+,27+,29+,30-/m1/s1
• InChIKey: SATUUSNIOCAQFY-XETBLDCYSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}-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-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}-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: 164283104
• PubChem CID: 71754326

理论计算性质

• Acid pKa: 10.867155
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 4.2738757
• LogD (pH = 7.4): 4.2737393
• Log P: 4.27388
• 摩尔折射率: 146.1438 cm^3
• 极化性: 57.10718 Å^3
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 5
• 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