(4R)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-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: 226173
• 分子式: C30H49N3O4S
• 平均质量: 547.79276
• 单一同位素质量: 547.34437806
• 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)Nc1sc(nn1)CC(C)C)C)C
• Canonical SMILES: CC(Cc1nnc(s1)NC(=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)C
• InChI: InChI=1S/C30H49N3O4S/c1-16(2)12-26-32-33-28(38-26)31-25(37)9-6-17(3)20-7-8-21-27-22(15-24(36)30(20,21)5)29(4)11-10-19(34)13-18(29)14-23(27)35/h16-24,27,34-36H,6-15H2,1-5H3,(H,31,33,37)/t17-,18+,19-,20-,21+,22+,23-,24+,27+,29+,30-/m1/s1
• InChIKey: DYVKKZIVACUQKD-JQVXFMDBSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-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-[5-(2-methylpropyl)-1,3,4-thiadiazol-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: 164282083
• PubChem CID: 71692140

理论计算性质

• Acid pKa: 10.447487
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 3.9312742
• LogD (pH = 7.4): 3.930911
• Log P: 3.9312809
• 摩尔折射率: 152.0883 cm^3
• 极化性: 58.90509 Å^3
• 极化表面积: 115.57 Å^2
• 可自由旋转的化学键: 7
• 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