(1S,2R,10R,11S,13R,14R,15S)-5,14-dihydroxy-2,15-dimethyl-14-[(1E)-1-(2-phenylhydrazin-1-ylidene)ethyl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-13-yl acetate

• ChemBase编号: 209536
• 分子式: C29H40N2O4
• 平均质量: 480.6389
• 单一同位素质量: 480.29880777
• SMILES: [C@]12([C@]([C@@H](C[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC1)CC(CC3)O)C)CC2)OC(=O)C)(/C(=N/Nc1ccccc1)/C)O)C
• Canonical SMILES: OC1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]([C@]2(O)/C(=N/Nc2ccccc2)/C)OC(=O)C)C)C1)C
• InChI: InChI=1S/C29H40N2O4/c1-18(30-31-21-8-6-5-7-9-21)29(34)26(35-19(2)32)17-25-23-11-10-20-16-22(33)12-14-27(20,3)24(23)13-15-28(25,29)4/h5-10,22-26,31,33-34H,11-17H2,1-4H3/b30-18+/t22?,23-,24+,25+,26-,27+,28+,29-/m1/s1
• InChIKey: PYEWVUJORAZUKA-SXSKWDDSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10R,11S,13R,14R,15S)-5,14-dihydroxy-2,15-dimethyl-14-[(1E)-1-(2-phenylhydrazin-1-ylidene)ethyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-13-yl acetate
• IUPAC传统名: (1S,2R,10R,11S,13R,14R,15S)-5,14-dihydroxy-2,15-dimethyl-14-[(1E)-1-(2-phenylhydrazin-1-ylidene)ethyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-13-yl acetate

登记号

• PubChem SID: 164265446
• PubChem CID: 16402829

理论计算性质

• Acid pKa: 12.377748
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.29359
• LogD (pH = 7.4): 4.312947
• Log P: 4.3150196
• 摩尔折射率: 137.4074 cm^3
• 极化性: 53.39189 Å^3
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 5
• 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