(1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23R)-9-hydroxy-10-(hydroxymethyl)-6,10,14,15-tetramethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one

• ChemBase编号: 306117
• 分子式: C29H42O5
• 平均质量: 470.64078
• 单一同位素质量: 470.30322444
• SMILES: C1[C@@H]([C@@]([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@]3([C@@H]4[C@H]1O4)[C@H]1[C@](CC2)(C(=O)O3)CCC(=C)C1)C)C)C)(C)CO)O
• Canonical SMILES: OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2[C@@H]2O[C@@H]2[C@]23[C@@]1(C)CC[C@@]1([C@H]3CC(=C)CC1)C(=O)O2)C)C
• InChI: InChI=1S/C29H42O5/c1-16-6-11-28-13-12-27(5)26(4)10-7-17-24(2,9-8-19(31)25(17,3)15-30)21(26)20-22(33-20)29(27,18(28)14-16)34-23(28)32/h17-22,30-31H,1,6-15H2,2-5H3/t17-,18-,19+,20+,21-,22+,24+,25+,26-,27+,28+,29-/m1/s1
• InChIKey: WYALGIWVJKDMAS-FJHCYMANSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23R)-9-hydroxy-10-(hydroxymethyl)-6,10,14,15-tetramethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.0^1,^1^5.0^2,^4.0^5,^1^4.0^6,^1^1.0^1^8,^2^3]pentacosan-25-one
• IUPAC传统名: (1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23R)-9-hydroxy-10-(hydroxymethyl)-6,10,14,15-tetramethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.0^1,^1^5.0^2,^4.0^5,^1^4.0^6,^1^1.0^1^8,^2^3]pentacosan-25-one
• 别名: 11α,12α-Epoxy-3β,23-dihydroxy- 30-norolean-20(29)-en-28,13β-olide

登记号

• CAS号: 186140-36-3

理论计算性质

• Acid pKa: 14.485958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.744924
• LogD (pH = 7.4): 3.744924
• Log P: 3.744924
• 摩尔折射率: 126.9464 cm^3
• 极化性: 51.50215 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder