4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[(1E)-(2-benzylhydrazin-1-ylidene)methyl]-5,7,11-trihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase编号: 184212
• 分子式: C30H40N2O5
• 平均质量: 508.649
• 单一同位素质量: 508.29372239
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@H](CC3)O)(CC[C@@H]12)O)/C=N/NCc1ccccc1)C)O
• Canonical SMILES: O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)/C=N/NCc1ccccc1
• InChI: InChI=1S/C30H40N2O5/c1-27-11-8-24-25(30(27,36)14-10-23(27)21-15-26(34)37-18-21)9-13-29(35)16-22(33)7-12-28(24,29)19-32-31-17-20-5-3-2-4-6-20/h2-6,15,19,22-25,31,33,35-36H,7-14,16-18H2,1H3/b32-19+/t22-,23+,24-,25+,27+,28-,29-,30-/m0/s1
• InChIKey: FYUXEMMUHOXKDQ-XQLKSBPOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[(1E)-(2-benzylhydrazin-1-ylidene)methyl]-5,7,11-trihydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2,5-dihydrofuran-2-one
• IUPAC传统名: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[(1E)-(2-benzylhydrazin-1-ylidene)methyl]-5,7,11-trihydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one

登记号

• PubChem SID: 164240122
• PubChem CID: 16395916

理论计算性质

• Acid pKa: 7.1828904
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 2.5116844
• LogD (pH = 7.4): 2.110169
• Log P: 2.5326722
• 摩尔折射率: 151.3982 cm^3
• 极化性: 55.422302 Å^3
• 极化表面积: 111.38 Å^2
• 可自由旋转的化学键: 5
• 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