(2S,2''S,3S,4R,4'R,5'S,5''S,6''S,7''R,11''S,15''S)-3,5''-dihydroxy-6''-(hydroxymethyl)-2'',4,4',6'',11'',15''-hexamethyldispiro[bis(oxolane)-2,2':5',14''-tetracyclo[8.7.0.02,7.011,15]heptadecan]-1''(10'')-en-5-one

• ChemBase编号: 305267
• 分子式: C30H46O6
• 平均质量: 502.68264
• 单一同位素质量: 502.32943919
• SMILES: C1[C@@H]([C@@]([C@H]2[C@](C1)(C1=C(CC2)[C@]2([C@](CC1)([C@]1(CC2)[C@H](C)C[C@]2(O1)OC(=O)[C@@H]([C@@H]2O)C)C)C)C)(CO)C)O
• Canonical SMILES: OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CCC1=C2CC[C@]2([C@@]1(C)CC[C@]12O[C@@]2(C[C@H]1C)OC(=O)[C@@H]([C@@H]2O)C)C)C
• InChI: InChI=1S/C30H46O6/c1-17-15-30(23(33)18(2)24(34)35-30)36-29(17)14-13-27(5)20-7-8-21-25(3,19(20)9-12-28(27,29)6)11-10-22(32)26(21,4)16-31/h17-18,21-23,31-33H,7-16H2,1-6H3/t17-,18-,21-,22+,23+,25-,26-,27+,28+,29+,30-/m1/s1
• InChIKey: CBSGBWZNJGIOHF-WCUHBYDCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,2''S,3S,4R,4'R,5'S,5''S,6''S,7''R,11''S,15''S)-3,5''-dihydroxy-6''-(hydroxymethyl)-2'',4,4',6'',11'',15''-hexamethyldispiro[bis(oxolane)-2,2':5',14''-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-1''(10'')-en-5-one
• IUPAC传统名: (2S,2''S,3S,4R,4'R,5'S,5''S,6''S,7''R,11''S,15''S)-3,5''-dihydroxy-6''-(hydroxymethyl)-2'',4,4',6'',11'',15''-hexamethyldispiro[bis(oxolane)-2,2':5',14''-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-1''(10'')-en-5-one
• 别名: BBP01716

理论计算性质

• Acid pKa: 12.769039
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.7879348
• LogD (pH = 7.4): 3.7879329
• Log P: 3.7879348
• 摩尔折射率: 136.0642 cm^3
• 极化性: 54.6994 Å^3
• 极化表面积: 96.22 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder