(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

• ChemBase编号: 306106
• 分子式: C35H56O7
• 平均质量: 588.81494
• 单一同位素质量: 588.40260413
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@](CC2)(C(=O)O)CCC(C1)(C)C)C)C)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
• Canonical SMILES: O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C
• InChI: InChI=1S/C35H56O7/c1-30(2)14-16-35(29(39)40)17-15-33(6)20(21(35)18-30)8-9-24-32(5)12-11-25(31(3,4)23(32)10-13-34(24,33)7)42-28-27(38)26(37)22(36)19-41-28/h8,21-28,36-38H,9-19H2,1-7H3,(H,39,40)/t21-,22+,23-,24+,25-,26-,27+,28-,32-,33+,34+,35-/m0/s1
• InChIKey: HZLWUYJLOIAQFC-SMRQUVCNSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
• IUPAC传统名: (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
• 别名: Songoroside A

登记号

• CAS号: 61617-29-6

理论计算性质

• Acid pKa: 4.7442594
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 4.6291027
• LogD (pH = 7.4): 2.852142
• Log P: 5.454333
• 摩尔折射率: 160.0753 cm^3
• 极化性: 64.347435 Å^3
• 极化表面积: 116.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder