(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

• ChemBase编号: 305699
• 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@]3(C1)[C@]1([C@@H](CC2)[C@]2([C@](CC1)([C@H](CC2)[C@@H]1CO[C@H](CC1)C(C)(C)O)C)C)C3)(C)C)O
• Canonical SMILES: O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@H]1CC[C@@H](OC1)C(O)(C)C)C
• InChI: InChI=1S/C30H50O3/c1-25(2)21-8-9-22-28(6)13-11-20(19-7-10-24(33-17-19)26(3,4)32)27(28,5)15-16-30(22)18-29(21,30)14-12-23(25)31/h19-24,31-32H,7-18H2,1-6H3/t19-,20+,21-,22-,23-,24+,27+,28-,29+,30-/m0/s1
• InChIKey: LFVUQOXYVCRDLE-BCFAIRCFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-6-ol
• IUPAC传统名: (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-6-ol
• 别名: 21,24-Epoxycycloartane-3,25-diol

登记号

• CAS号: 125305-73-9

理论计算性质

• Acid pKa: 14.3268585
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.210202
• LogD (pH = 7.4): 5.210202
• Log P: 5.210202
• 摩尔折射率: 132.7224 cm^3
• 极化性: 53.54419 Å^3
• 极化表面积: 49.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder