{[(1S,2S,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-ylidene]amino}thiourea

• ChemBase编号: 199207
• 分子式: C24H35N3O3S
• 平均质量: 445.618
• 单一同位素质量: 445.239913
• SMILES: C12([C@@](C(C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3(C(CC(=NNC(=S)N)CC3)CCC12)C)C)O
• Canonical SMILES: NC(=S)NN=C1CC[C@]2(C(C1)CCC1[C@@H]2CC[C@]2(C1(O)CCC2C1=CC(=O)OC1)C)C
• InChI: InChI=1S/C24H35N3O3S/c1-22-8-5-16(26-27-21(25)31)12-15(22)3-4-19-18(22)6-9-23(2)17(7-10-24(19,23)29)14-11-20(28)30-13-14/h11,15,17-19,29H,3-10,12-13H2,1-2H3,(H3,25,27,31)/t15?,17?,18-,19?,22-,23+,24?/m0/s1
• InChIKey: TYBQFRBNYXEIEX-LANWYMOKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255117
• PubChem CID: 71753160

理论计算性质

• Acid pKa: 7.1826334
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.2450163
• LogD (pH = 7.4): 2.832035
• Log P: 3.2543917
• 摩尔折射率: 124.2031 cm^3
• 极化性: 48.8731 Å^3
• 极化表面积: 96.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Z/E Isomers
• 分类: Derivatives & analogs of Natural Compounds