(1S,2R,5S,9S,10S,14S,15S,19R)-15-hydroxy-8-(hydroxymethyl)-1,2,6,6,9,16,16-heptamethylpentacyclo[11.8.0.02,10.05,9.014,19]henicosa-7,12-diene-19-carboxylic acid

• ChemBase编号: 304101
• 分子式: C30H46O4
• 平均质量: 470.68384
• 单一同位素质量: 470.33960995
• SMILES: [C@H]12[C@]([C@@H]3[C@@](CC1)([C@]1(C(=CC3)[C@H]3[C@](CC1)(C(=O)O)CCC([C@H]3O)(C)C)C)C)(C)C(=CC2(C)C)CO
• Canonical SMILES: OCC1=CC([C@H]2[C@@]1(C)[C@H]1CC=C3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@H]3[C@H](O)C(C)(C)CC1)C(=O)O)(C)C
• InChI: InChI=1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-27(5)19(22(30)23(25)32)8-9-21-28(27,6)11-10-20-26(3,4)16-18(17-31)29(20,21)7/h8,16,20-23,31-32H,9-15,17H2,1-7H3,(H,33,34)/t20-,21-,22+,23-,27+,28+,29-,30-/m0/s1
• InChIKey: ABBHOGULYDHHCV-XENLZXDWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S,9S,10S,14S,15S,19R)-15-hydroxy-8-(hydroxymethyl)-1,2,6,6,9,16,16-heptamethylpentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosa-7,12-diene-19-carboxylic acid
• IUPAC传统名: (1S,2R,5S,9S,10S,14S,15S,19R)-15-hydroxy-8-(hydroxymethyl)-1,2,6,6,9,16,16-heptamethylpentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosa-7,12-diene-19-carboxylic acid
• 别名: Sculponeatic acid

登记号

• CAS号: 1169806-02-3

理论计算性质

• Acid pKa: 4.571134
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.8527458
• LogD (pH = 7.4): 2.078287
• Log P: 4.828887
• 摩尔折射率: 136.1198 cm^3
• 极化性: 53.60372 Å^3
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder