10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carbohydrazide

• ChemBase编号: 181760
• 分子式: C30H50N2O3
• 平均质量: 486.7296
• 单一同位素质量: 486.38214347
• SMILES: C12(C3C(C4(C(=CC3)C3C(C(=O)NN)(CC4)CCC(C3)(C)C)C)(CCC1C(C(C(C2)O)O)(C)C)C)C
• Canonical SMILES: NNC(=O)C12CCC(CC2C2=CCC3C(C2(CC1)C)(C)CCC1C3(C)CC(C(C1(C)C)O)O)(C)C
• InChI: InChI=1S/C30H50N2O3/c1-25(2)12-14-30(24(35)32-31)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(33)23(34)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,33-34H,9-17,31H2,1-7H3,(H,32,35)
• InChIKey: APYOKISKLZLBOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carbohydrazide
• IUPAC传统名: 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carbohydrazide

登记号

• PubChem SID: 164237670
• PubChem CID: 3596903

理论计算性质

• Acid pKa: 13.006621
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 4.4140396
• LogD (pH = 7.4): 4.416479
• Log P: 4.4165115
• 摩尔折射率: 141.2923 cm^3
• 极化性: 55.97153 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds