(2E,6R)-6-[(3R,3aR,5aS,6S,7Z,9aR,9bS)-6-(2-carboxyethyl)-7-(1-carboxyethylidene)-3a,5a,9b-trimethyl-dodecahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid

• ChemBase编号: 304037
• 分子式: C30H46O6
• 平均质量: 502.68264
• 单一同位素质量: 502.32943919
• SMILES: C(C[C@@H]1/C(=C(/C)\C(=O)O)/CC[C@@H]2[C@]1(CC[C@]1([C@]2(CC[C@@H]1[C@H](C)CC/C=C(/C(=O)O)\C)C)C)C)C(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1/C(=C(\C(=O)O)/C)/CC[C@@H]2[C@@]1(C)CC[C@]1([C@@]2(C)CC[C@@H]1[C@@H](CC/C=C(/C(=O)O)\C)C)C
• InChI: InChI=1S/C30H46O6/c1-18(8-7-9-19(2)26(33)34)22-14-15-30(6)24-12-10-21(20(3)27(35)36)23(11-13-25(31)32)28(24,4)16-17-29(22,30)5/h9,18,22-24H,7-8,10-17H2,1-6H3,(H,31,32)(H,33,34)(H,35,36)/b19-9+,21-20-/t18-,22-,23-,24-,28+,29-,30+/m1/s1
• InChIKey: MLKGNOBMWJPGDM-VXQZCMIRSA-N

名称和登记号

名称

• IUPAC标准名: (2E,6R)-6-[(3R,3aR,5aS,6S,7Z,9aR,9bS)-6-(2-carboxyethyl)-7-(1-carboxyethylidene)-3a,5a,9b-trimethyl-dodecahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
• IUPAC传统名: (2E,6R)-6-[(3R,3aR,5aS,6S,7Z,9aR,9bS)-6-(2-carboxyethyl)-7-(1-carboxyethylidene)-3a,5a,9b-trimethyl-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
• 别名: 3,4-Secocucurbita-4,24-diene-3,26,29-trioic acid

登记号

• CAS号: 329975-47-5

理论计算性质

• Acid pKa: 4.242377
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.1238313
• LogD (pH = 7.4): -1.1905222
• Log P: 6.6088743
• 摩尔折射率: 140.0571 cm^3
• 极化性: 54.85679 Å^3
• 极化表面积: 111.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder