[(E)-{[(1S,2R,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-2-yl]methylidene}amino]thiourea

• ChemBase编号: 183586
• 分子式: C24H35N3O5S
• 平均质量: 477.6168
• 单一同位素质量: 477.22974224
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@H](CC3)O)(CC[C@@H]12)O)/C=N/NC(=S)N)C)O
• Canonical SMILES: O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)/C=N/NC(=S)N
• InChI: InChI=1S/C24H35N3O5S/c1-21-6-3-17-18(24(21,31)9-5-16(21)14-10-19(29)32-12-14)4-8-23(30)11-15(28)2-7-22(17,23)13-26-27-20(25)33/h10,13,15-18,28,30-31H,2-9,11-12H2,1H3,(H3,25,27,33)/b26-13+/t15-,16+,17-,18+,21+,22-,23-,24-/m0/s1
• InChIKey: GCCGBFMXLFQGFE-BIRRBMNTSA-N

名称和登记号

名称

• IUPAC标准名: [(E)-{[(1S,2R,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-2-yl]methylidene}amino]thiourea
• IUPAC传统名: (E)-{[(1S,2R,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-2-yl]methylidene}aminothiourea

登记号

• PubChem SID: 164239496
• PubChem CID: 15838507

理论计算性质

• Acid pKa: 7.182633
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): 0.83855534
• LogD (pH = 7.4): 0.42551807
• Log P: 0.84787333
• 摩尔折射率: 127.5075 cm^3
• 极化性: 50.146767 Å^3
• 极化表面积: 137.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Racemic
• 分类: Derivatives & analogs of Natural Compounds