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

• ChemBase编号: 204482
• 分子式: C27H44O8
• 平均质量: 496.63346
• 单一同位素质量: 496.30361837
• SMILES: C12=CC(=O)[C@]3([C@@](C2CC[C@]2([C@]1(CCC2[C@]([C@@H](CCC(O)(C)C)O)(O)C)O)C)(C[C@H]([C@H](C3)O)O)C)O
• Canonical SMILES: O[C@@H]1C[C@]2(C)C3CC[C@]4([C@@](C3=CC(=O)[C@@]2(C[C@@H]1O)O)(O)CCC4[C@]([C@@H](CCC(O)(C)C)O)(O)C)C
• InChI: InChI=1S/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3/t15?,17-,18+,19?,20-,23-,24-,25-,26-,27-/m1/s1
• InChIKey: GMFLGNRCCFYOKL-KPQCAVRISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260392
• PubChem CID: 16401148

理论计算性质

• Acid pKa: 12.492165
• 质子受体: 8
• 质子供体: 7
• LogD (pH = 5.5): -0.21035697
• LogD (pH = 7.4): -0.21036044
• Log P: -0.21035692
• 摩尔折射率: 130.2322 cm^3
• 极化性: 51.783863 Å^3
• 极化表面积: 158.68 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: Rare Genuine Natural Compounds