(1R,2R,8R,14R)-5-[(1E)-(hydroxyimino)methyl]-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl acetate

• ChemBase编号: 186616
• 分子式: C32H51NO3
• 平均质量: 497.75224
• 单一同位素质量: 497.3868945
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C(C(OC(=O)C)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)CCC(C3(C)C)OC(=O)C)C(=C)C
• InChI: InChI=1S/C32H51NO3/c1-20(2)22-11-16-32(19-33-35)18-17-30(7)23(27(22)32)9-10-25-29(6)14-13-26(36-21(3)34)28(4,5)24(29)12-15-31(25,30)8/h19,22-27,35H,1,9-18H2,2-8H3/b33-19+/t22-,23?,24?,25?,26?,27?,29-,30+,31+,32?/m0/s1
• InChIKey: OSJWUPILPXIQLP-UADNECNRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,8R,14R)-5-[(1E)-(hydroxyimino)methyl]-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-17-yl acetate
• IUPAC传统名: (1R,2R,8R,14R)-5-[(1E)-(hydroxyimino)methyl]-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-17-yl acetate

登记号

• PubChem SID: 164242526
• PubChem CID: 42648544

理论计算性质

• Acid pKa: 10.307253
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.930176
• LogD (pH = 7.4): 6.9311633
• Log P: 6.931728
• 摩尔折射率: 144.6733 cm^3
• 极化性: 57.97104 Å^3
• 极化表面积: 58.89 Å^2
• 可自由旋转的化学键: 4
• 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