(1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(3aS,4R,6R,7R,7aR)-7-hydroxy-2,2,4-trimethyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a,6a-dicarboxylic acid

• ChemBase编号: 304699
• 分子式: C39H60O9
• 平均质量: 672.8883
• 单一同位素质量: 672.4237335
• 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)CC[C@H]([C@@H]1C)C)C(=O)O)C)C)(C)C)O[C@@H]1O[C@@H]([C@H]2[C@@H]([C@H]1O)OC(O2)(C)C)C
• Canonical SMILES: C[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@]2(CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2)C(=O)O)C(=O)O)C)C)[C@@H]([C@@H]2[C@H]1OC(O2)(C)C)O
• InChI: InChI=1S/C39H60O9/c1-20-12-17-38(32(41)42)18-19-39(33(43)44)23(27(38)21(20)2)10-11-25-36(8)15-14-26(34(4,5)24(36)13-16-37(25,39)9)46-31-28(40)30-29(22(3)45-31)47-35(6,7)48-30/h10,20-22,24-31,40H,11-19H2,1-9H3,(H,41,42)(H,43,44)/t20-,21+,22-,24+,25-,26+,27+,28-,29+,30-,31+,36+,37-,38+,39-/m1/s1
• InChIKey: PJTJSVDBSNUINC-MICCIQSSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(3aS,4R,6R,7R,7aR)-7-hydroxy-2,2,4-trimethyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a,6a-dicarboxylic acid
• IUPAC传统名: (1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(3aS,4R,6R,7R,7aR)-7-hydroxy-2,2,4-trimethyl-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid

登记号

• CAS号: 182132-59-8

理论计算性质

• Acid pKa: 4.191275
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): 4.6984544
• LogD (pH = 7.4): 1.1692407
• Log P: 6.751997
• 摩尔折射率: 178.4918 cm^3
• 极化性: 71.67659 Å^3
• 极化表面积: 131.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder