(3S,6R,7R,8S,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylic acid

• ChemBase编号: 304929
• 分子式: C30H48O4
• 平均质量: 472.69972
• 单一同位素质量: 472.35526002
• SMILES: C1[C@@H]([C@@]([C@H]2[C@](C1)([C@@H]1[C@](CC2)(C)CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CC[C@H](C3(C)C)O)C)C)(C(=O)O)C)O
• Canonical SMILES: O[C@@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@H]2[C@@](C1)(C)CC[C@@H]1[C@]2(C)CC[C@@H]([C@]1(C)C(=O)O)O)C
• InChI: InChI=1S/C30H48O4/c1-26(2)20-9-7-18-17-27(3)14-11-22-29(5,16-13-24(32)30(22,6)25(33)34)21(27)10-8-19(18)28(20,4)15-12-23(26)31/h7,19-24,31-32H,8-17H2,1-6H3,(H,33,34)/t19-,20-,21-,22+,23+,24-,27-,28+,29+,30+/m0/s1
• InChIKey: RGIWJHUJDHZDIN-PMVHANJISA-N

名称和登记号

名称

• IUPAC标准名: (3S,6R,7R,8S,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0^3,^1^2.0^6,^1^1.0^1^6,^2^1]tricos-1(23)-ene-7-carboxylic acid
• IUPAC传统名: (3S,6R,7R,8S,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0^3,^1^2.0^6,^1^1.0^1^6,^2^1]tricos-1(23)-ene-7-carboxylic acid
• 别名: Lycernuic acid A

登记号

• CAS号: 53755-77-4

理论计算性质

• Acid pKa: 4.3919244
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.369502
• LogD (pH = 7.4): 2.6143272
• Log P: 5.508544
• 摩尔折射率: 135.2659 cm^3
• 极化性: 53.8447 Å^3
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder