(2Z,6R)-6-[(3R,3aR,6S,7S,9aS,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,6H,7H,8H,9H,9aH,9bH-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid

• ChemBase编号: 304155
• 分子式: C30H46O4
• 平均质量: 470.68384
• 单一同位素质量: 470.33960995
• SMILES: C(C[C@]1([C@H](C(=C)C)CC[C@@H]2C1=CC[C@]1([C@@]2(C)CC[C@@H]1[C@H](C)CC/C=C(/C)\C(=O)O)C)C)C(=O)O
• Canonical SMILES: OC(=O)CC[C@@]1(C)[C@@H](CC[C@@H]2C1=CC[C@]1([C@@]2(C)CC[C@@H]1[C@@H](CC/C=C(\C(=O)O)/C)C)C)C(=C)C
• InChI: InChI=1S/C30H46O4/c1-19(2)22-11-12-25-24(28(22,5)16-15-26(31)32)14-18-29(6)23(13-17-30(25,29)7)20(3)9-8-10-21(4)27(33)34/h10,14,20,22-23,25H,1,8-9,11-13,15-18H2,2-7H3,(H,31,32)(H,33,34)/b21-10-/t20-,22+,23-,25-,28+,29-,30+/m1/s1
• InChIKey: JGNPDWQZTUZFHK-UFBUDVPFSA-N

名称和登记号

名称

• IUPAC标准名: (2Z,6R)-6-[(3R,3aR,6S,7S,9aS,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,6H,7H,8H,9H,9aH,9bH-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
• IUPAC传统名: (2Z,6R)-6-[(3R,3aR,6S,7S,9aS,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,4H,7H,8H,9H,9aH-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
• 别名: 3,4-Secolanosta-4(28),9(11),24Z -triene-3,26-dioic acid; Kadsuric acid

登记号

• CAS号: 62393-88-8

理论计算性质

• Acid pKa: 4.5689507
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.6771193
• LogD (pH = 7.4): 2.1422105
• Log P: 7.113194
• 摩尔折射率: 138.384 cm^3
• 极化性: 54.093468 Å^3
• 极化表面积: 74.6 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