3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2S,5S)-2-methyl-5-(prop-1-en-2-yl)oxolan-2-yl]-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid

• ChemBase编号: 304251
• 分子式: C30H48O3
• 平均质量: 456.70032
• 单一同位素质量: 456.3603454
• SMILES: C(C[C@]1([C@H](C(=C)C)CC[C@@]2([C@@H]1CC[C@H]1[C@]2(CC[C@@H]1[C@]1(O[C@@H](CC1)C(=C)C)C)C)C)C)C(=O)O
• Canonical SMILES: OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]1[C@]1(C)CC[C@H](O1)C(=C)C)C)C(=C)C
• InChI: InChI=1S/C30H48O3/c1-19(2)21-11-17-29(7)25(27(21,5)15-14-26(31)32)10-9-22-23(12-16-28(22,29)6)30(8)18-13-24(33-30)20(3)4/h21-25H,1,3,9-18H2,2,4-8H3,(H,31,32)/t21-,22+,23-,24-,25+,27-,28+,29+,30-/m0/s1
• InChIKey: ROONGBAFVTVDKQ-RQKFYXNXSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2S,5S)-2-methyl-5-(prop-1-en-2-yl)oxolan-2-yl]-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid
• IUPAC传统名: 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2S,5S)-2-methyl-5-(prop-1-en-2-yl)oxolan-2-yl]-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
• 别名: Richenoic acid

登记号

• CAS号: 134476-74-7

理论计算性质

• Acid pKa: 4.966704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.35628
• LogD (pH = 7.4): 4.5992837
• Log P: 7.0006995
• 摩尔折射率: 134.4318 cm^3
• 极化性: 53.798977 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder