(2R,3S)-2,6-dihydroxy-6-methyl-2-[(2R,4R,5R,7R,11S,15R)-4,5,11-trihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.02,7.011,15]heptadec-9-en-14-yl]heptan-3-yl benzoate

• ChemBase编号: 205114
• 分子式: C34H48O8
• 平均质量: 584.74012
• 单一同位素质量: 584.3349185
• SMILES: C12=CC(=O)[C@H]3[C@@](C2CC[C@]2([C@]1(CCC2C([C@@H](OC(=O)c1ccccc1)CCC(O)(C)C)(O)C)O)C)(C[C@H]([C@@H](C3)O)O)C
• Canonical SMILES: O=C1C=C2C([C@@]3([C@H]1C[C@@H](O)[C@@H](C3)O)C)CC[C@]1([C@@]2(O)CCC1C([C@@H](OC(=O)c1ccccc1)CCC(O)(C)C)(O)C)C
• InChI: InChI=1S/C34H48O8/c1-30(2,39)14-13-28(42-29(38)20-9-7-6-8-10-20)33(5,40)27-12-16-34(41)22-17-24(35)23-18-25(36)26(37)19-31(23,3)21(22)11-15-32(27,34)4/h6-10,17,21,23,25-28,36-37,39-41H,11-16,18-19H2,1-5H3/t21?,23-,25+,26+,27?,28-,31+,32+,33+,34+/m0/s1
• InChIKey: GHZYCHXISZLQFT-NAHUGTTGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S)-2,6-dihydroxy-6-methyl-2-[(2R,4R,5R,7R,11S,15R)-4,5,11-trihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-14-yl]heptan-3-yl benzoate
• IUPAC传统名: (2R,3S)-2,6-dihydroxy-6-methyl-2-[(2R,4R,5R,7R,11S,15R)-4,5,11-trihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-14-yl]heptan-3-yl benzoate

登记号

• PubChem SID: 164261024
• PubChem CID: 16401298

理论计算性质

• Acid pKa: 13.332878
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 3.1051621
• LogD (pH = 7.4): 3.1051614
• Log P: 3.1051621
• 摩尔折射率: 158.6978 cm^3
• 极化性: 62.670414 Å^3
• 极化表面积: 144.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds