(E)-N-{[(1R,2R,8R,14R,17E)-17-(hydroxyimino)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methylidene}hydroxylamine

• ChemBase编号: 186849
• 分子式: C30H48N2O2
• 平均质量: 468.71432
• 单一同位素质量: 468.37157879
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C(/C(=N/O)/CC4)(C)C)CC3)C)CCC1C1C(CC2)(CC[C@H]1C(=C)C)/C=N/O)C)C
• Canonical SMILES: O/N=C/C12CC[C@H](C2C2[C@](CC1)(C)[C@]1(C)CCC3[C@](C1CC2)(C)CC/C(=N\O)/C3(C)C)C(=C)C
• InChI: InChI=1S/C30H48N2O2/c1-19(2)20-10-15-30(18-31-33)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32-34)26(3,4)22(27)11-14-29(23,28)7/h18,20-23,25,33-34H,1,8-17H2,2-7H3/b31-18+,32-24+/t20-,21?,22?,23?,25?,27-,28+,29+,30?/m0/s1
• InChIKey: LCYUMJIXWCZITH-PYAMRPFWSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N-{[(1R,2R,8R,14R,17E)-17-(hydroxyimino)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-5-yl]methylidene}hydroxylamine
• IUPAC传统名: (E)-N-{[(1R,2R,8R,14R,17E)-17-(hydroxyimino)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-5-yl]methylidene}hydroxylamine

登记号

• PubChem SID: 164242759
• PubChem CID: 16396676

理论计算性质

• Acid pKa: 10.284501
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 7.061637
• LogD (pH = 7.4): 7.063011
• Log P: 7.06361
• 摩尔折射率: 138.5212 cm^3
• 极化性: 54.94665 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 2
• 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