(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol

• ChemBase编号: 126792
• 分子式: C30H50O5
• 平均质量: 490.715
• 单一同位素质量: 490.3658247
• SMILES: CC(C)(O)[C@@H]1CC[C@@](C)(O1)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@]54C[C@@]35CC[C@]12C
• Canonical SMILES: O[C@H]1C[C@@]2([C@]([C@H]1[C@@]1(C)CC[C@H](O1)C(O)(C)C)(C)CC[C@@]13[C@H]2C[C@H](O)[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C
• InChI: InChI=1S/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3/t17-,18-,19-,20-,21-,22-,23-,26+,27-,28+,29-,30+/m0/s1
• InChIKey: WENNXORDXYGDTP-UOUCMYEWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecane-6,9,14-triol
• IUPAC传统名: (1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecane-6,9,14-triol
• 别名: Cyclogalegigenin; Astramembrangenin; Cycloastragenol

登记号

• CAS号: 84605-18-5
• PubChem SID: 162221120
• PubChem CID: 13943286; 44144539
• Chemspider ID: 10252332
• 维基百科标题: Cycloastragenol

理论计算性质

• Log P: 2.5997934
• 摩尔折射率: 135.716 cm^3
• 极化性: 54.783054 Å^3
• 极化表面积: 90.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.024293
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.5997934
• LogD (pH = 7.4): 2.5997932