(1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid

• ChemBase编号: 304542
• 分子式: C31H50O3
• 平均质量: 470.7269
• 单一同位素质量: 470.37599546
• SMILES: C1[C@@H]([C@@]([C@H]2[C@]3(C1)[C@]1([C@@H](CC2)[C@]2([C@](CC1)([C@H](CC2)[C@H](C)CCC(=C)C(C)C)C)C)C3)(C)C(=O)O)O
• Canonical SMILES: C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H]([C@@]2(C)C(=O)O)O)C)C
• InChI: InChI=1S/C31H50O3/c1-19(2)20(3)8-9-21(4)22-12-14-28(6)23-10-11-24-29(7,26(33)34)25(32)13-15-30(24)18-31(23,30)17-16-27(22,28)5/h19,21-25,32H,3,8-18H2,1-2,4-7H3,(H,33,34)/t21-,22-,23+,24+,25+,27-,28+,29+,30-,31+/m1/s1
• InChIKey: RLRGKMMFFVWPHT-NUYPAGBLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecane-7-carboxylic acid
• IUPAC传统名: (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecane-7-carboxylic acid
• 别名: 3-Hydroxy-24-methylenecycloartan-28-oic acid; 1-Dehydroxy-23-deoxojessic acid

登记号

• CAS号: 149252-87-9

理论计算性质

• Acid pKa: 4.563058
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.100955
• LogD (pH = 7.4): 4.326996
• Log P: 7.0843077
• 摩尔折射率: 137.2265 cm^3
• 极化性: 55.074894 Å^3
• 极化表面积: 57.53 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