(1R,2R,4aS,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-9-formyl-1,10-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-8-oxo-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: 304669
• 分子式: C30H44O6
• 平均质量: 500.66676
• 单一同位素质量: 500.31378913
• SMILES: C1[C@@H]([C@@]([C@H]2[C@](C1)([C@@H]1[C@@](CC2=O)([C@]2(C(=CC1)[C@H]1[C@](CC2)(C(=O)O)CC[C@H]([C@@]1(C)O)C)C)C)C)(C)C=O)O
• Canonical SMILES: O=C[C@]1(C)[C@@H](O)CC[C@]2([C@H]1C(=O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@@H](CC1)C)C(=O)O)C)C
• InChI: InChI=1S/C30H44O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-20-25(2)11-10-21(33)26(3,16-31)23(25)19(32)15-28(20,27)5/h7,16-17,20-23,33,36H,8-15H2,1-6H3,(H,34,35)/t17-,20-,21+,22-,23-,25-,26-,27-,28-,29-,30+/m1/s1
• InChIKey: BHHKBYFDFSIXJN-WQMBMQKBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,4aS,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-9-formyl-1,10-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-8-oxo-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: (1R,2R,4aS,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-9-formyl-1,10-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-8-oxo-3,4,5,6,7,8a,10,11,12,12b,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
• 别名: 3,19-Dihydroxy-6,23-dioxo-12-ursen-28-oic acid

登记号

• CAS号: 261768-88-1

理论计算性质

• Acid pKa: 4.488589
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.4039145
• LogD (pH = 7.4): 0.6361918
• Log P: 3.4543777
• 摩尔折射率: 136.7622 cm^3
• 极化性: 54.012424 Å^3
• 极化表面积: 111.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder