(2R,4R,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-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: 181557
• 分子式: C27H44O7
• 平均质量: 480.63406
• 单一同位素质量: 480.30870375
• SMILES: C12=CC(=O)[C@H]3[C@@](C2CC[C@]2([C@]1(CC[C@@H]2[C@]([C@@H](CCC(O)(C)C)O)(O)C)O)C)(C[C@H]([C@@H](C3)O)O)C
• Canonical SMILES: O[C@@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1C2CC[C@]2([C@@]1(O)CC[C@@H]2[C@]([C@@H](CCC(O)(C)C)O)(O)C)C
• InChI: InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15?,17-,19+,20+,21-,22+,24+,25+,26+,27+/m0/s1
• InChIKey: NKDFYOWSKOHCCO-VWEFCCBJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-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,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-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: 164237467
• PubChem CID: 16395231

理论计算性质

• Acid pKa: 13.25748
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): 0.6098622
• LogD (pH = 7.4): 0.6098616
• Log P: 0.6098622
• 摩尔折射率: 128.8758 cm^3
• 极化性: 51.132343 Å^3
• 极化表面积: 138.45 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: Genuine Natural Compounds