(2R,4S,5R,7R,11S,15R)-8-(hydroxyimino)-2,15-dimethyl-14-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-9-ene-4,5,11-triol

• ChemBase编号: 207886
• 分子式: C27H45NO7
• 平均质量: 495.6487
• 单一同位素质量: 495.31960279
• SMILES: C12=C/C(=N\O)/[C@H]3[C@@](C2CC[C@]2([C@]1(CCC2C(C(CCC(O)(C)C)O)(O)C)O)C)(C[C@@H]([C@@H](C3)O)O)C
• Canonical SMILES: O/N=C/1\C=C2C([C@@]3([C@H]1C[C@@H](O)[C@H](C3)O)C)CC[C@]1([C@@]2(O)CCC1C(C(CCC(O)(C)C)O)(O)C)C
• InChI: InChI=1S/C27H45NO7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28-35)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-35H,6-11,13-14H2,1-5H3/t15?,17-,19+,20-,21?,22?,24+,25+,26+,27+/m0/s1
• InChIKey: CBQFTGKSOCYQEV-JSXHQXJNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S,5R,7R,11S,15R)-8-(hydroxyimino)-2,15-dimethyl-14-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-ene-4,5,11-triol
• IUPAC传统名: (2R,4S,5R,7R,11S,15R)-8-(hydroxyimino)-2,15-dimethyl-14-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-ene-4,5,11-triol

登记号

• PubChem SID: 164263796
• PubChem CID: 16401970

理论计算性质

• Acid pKa: 11.054647
• 质子受体: 8
• 质子供体: 7
• LogD (pH = 5.5): 0.61907023
• LogD (pH = 7.4): 0.6192428
• Log P: 0.61934197
• 摩尔折射率: 132.6975 cm^3
• 极化性: 52.486942 Å^3
• 极化表面积: 153.97 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 Isomers
• 分类: Derivatives & analogs of Natural Compounds