(2R,3R)-2-[(1R,2R,4S,5R,7R,8E,14S,15R)-4,5-dihydroxy-8-(hydroxyimino)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-9,11-dien-14-yl]-6-methylheptane-2,3,6-triol

• ChemBase编号: 210231
• 分子式: C27H43NO6
• 平均质量: 477.63342
• 单一同位素质量: 477.3090381
• SMILES: C12=C/C(=N\O)/[C@H]3[C@@]([C@H]2CC[C@]2(C1=CC[C@@H]2C([C@@H](CCC(O)(C)C)O)(O)C)C)(C[C@@H]([C@@H](C3)O)O)C
• Canonical SMILES: O/N=C/1\C=C2[C@@H]([C@@]3([C@H]1C[C@@H](O)[C@H](C3)O)C)CC[C@]1(C2=CC[C@@H]1C([C@@H](CCC(O)(C)C)O)(O)C)C
• InChI: InChI=1S/C27H43NO6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28-34)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h6,12,17-18,20-23,29-34H,7-11,13-14H2,1-5H3/b28-19+/t17-,18-,20+,21-,22-,23+,25-,26+,27+/m0/s1
• InChIKey: NISNRXHXSLWTHW-JIOIZFQDSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-2-[(1R,2R,4S,5R,7R,8E,14S,15R)-4,5-dihydroxy-8-(hydroxyimino)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-9,11-dien-14-yl]-6-methylheptane-2,3,6-triol
• IUPAC传统名: (2R,3R)-2-[(1R,2R,4S,5R,7R,8E,14S,15R)-4,5-dihydroxy-8-(hydroxyimino)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-9,11-dien-14-yl]-6-methylheptane-2,3,6-triol

登记号

• PubChem SID: 164266141
• PubChem CID: 16403195

理论计算性质

• Acid pKa: 11.12517
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): 1.2167821
• LogD (pH = 7.4): 1.2170687
• Log P: 1.2171549
• 摩尔折射率: 132.1734 cm^3
• 极化性: 51.59692 Å^3
• 极化表面积: 133.74 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

• 简要说明: Z/E (2:3)
• 分类: Derivatives & analogs of Natural Compounds