(1S,2R,5R,8S,9R,10S,14S,15R,16R,19S)-8,15-dihydroxy-1,2,6,6,9,15,16-heptamethyl-7-oxopentacyclo[11.8.0.02,10.05,9.014,19]henicos-12-ene-19-carboxylic acid

• ChemBase编号: 305152
• 分子式: C29H44O5
• 平均质量: 472.65666
• 单一同位素质量: 472.31887451
• SMILES: [C@H]12[C@]([C@@H]3[C@@](CC1)([C@]1(C(=CC3)[C@H]3[C@](CC1)(C(=O)O)CC[C@H]([C@@]3(C)O)C)C)C)(C)[C@@H](C(=O)C2(C)C)O
• Canonical SMILES: O[C@@H]1C(=O)C([C@H]2[C@@]1(C)[C@H]1CC=C3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@H]3[C@](C)(O)[C@H](C)CC1)C(=O)O)(C)C
• InChI: InChI=1S/C29H44O5/c1-16-10-13-29(23(32)33)15-14-25(4)17(20(29)28(16,7)34)8-9-19-26(25,5)12-11-18-24(2,3)21(30)22(31)27(18,19)6/h8,16,18-20,22,31,34H,9-15H2,1-7H3,(H,32,33)/t16-,18+,19+,20-,22-,25-,26-,27+,28-,29+/m1/s1
• InChIKey: POCWRVXNEZTNFG-DHPJYEEJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5R,8S,9R,10S,14S,15R,16R,19S)-8,15-dihydroxy-1,2,6,6,9,15,16-heptamethyl-7-oxopentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicos-12-ene-19-carboxylic acid
• IUPAC传统名: (1S,2R,5R,8S,9R,10S,14S,15R,16R,19S)-8,15-dihydroxy-1,2,6,6,9,15,16-heptamethyl-7-oxopentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicos-12-ene-19-carboxylic acid
• 别名: BBP01567

理论计算性质

• Acid pKa: 4.539545
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.743927
• LogD (pH = 7.4): 1.9716175
• Log P: 4.7483525
• 摩尔折射率: 131.218 cm^3
• 极化性: 52.083126 Å^3
• 极化表面积: 94.83 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder