(1R,2R,5S,7R,11S,14S,15S)-14-[(2S,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-5-ol

• ChemBase编号: 304040
• 分子式: C30H50O3
• 平均质量: 458.7162
• 单一同位素质量: 458.37599546
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@@H]1C(=CC2)[C@@]2([C@@](CC1)([C@@H](CC2)[C@@H](C)C[C@H]([C@H]1C(C)(C)O1)O)C)C)C)(C)C)O
• Canonical SMILES: C[C@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C[C@H]([C@@H]1OC1(C)C)O
• InChI: InChI=1S/C30H50O3/c1-18(17-22(31)25-27(4,5)33-25)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-25,31-32H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,24-,25-,28+,29-,30+/m0/s1
• InChIKey: UMTABACRBSGXGK-ZAVAKTSASA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,5S,7R,11S,14S,15S)-14-[(2S,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-5-ol
• IUPAC传统名: (1R,2R,5S,7R,11S,14S,15S)-14-[(2S,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-5-ol
• 别名: 24,25-Epoxytirucall-7-ene-3,23-diol; Dihydroniloticin

登记号

• CAS号: 115334-05-9

理论计算性质

• Acid pKa: 14.098688
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.6966915
• LogD (pH = 7.4): 5.6966915
• Log P: 5.6966915
• 摩尔折射率: 135.0103 cm^3
• 极化性: 54.037514 Å^3
• 极化表面积: 52.99 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