(1S,6R,8R,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one

• ChemBase编号: 304849
• 分子式: C30H48O3
• 平均质量: 456.70032
• 单一同位素质量: 456.3603454
• SMILES: C1[C@H](C([C@H]2[C@](C1)([C@@H]1[C@](CC2)(C)CC2=CC(=O)[C@@H]3[C@@]([C@H]2CC1)(CC[C@H](C3(C)C)O)C)C)(C)C)O
• Canonical SMILES: O=C1C=C2C[C@]3(C)CC[C@@H]4[C@]([C@H]3CC[C@@H]2[C@@]2([C@@H]1C(C)(C)[C@@H](CC2)O)C)(C)CC[C@H](C4(C)C)O
• InChI: InChI=1S/C30H48O3/c1-26(2)21-10-13-28(5)17-18-16-20(31)25-27(3,4)24(33)11-14-29(25,6)19(18)8-9-22(28)30(21,7)15-12-23(26)32/h16,19,21-25,32-33H,8-15,17H2,1-7H3/t19-,21-,22-,23+,24+,25-,28-,29+,30-/m0/s1
• InChIKey: VNOKAWVKCFUZGK-PLTMNBINSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R,8R,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0^3,^1^2.0^6,^1^1.0^1^6,^2^1]tricos-3-en-5-one
• IUPAC传统名: (1S,6R,8R,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0^3,^1^2.0^6,^1^1.0^1^6,^2^1]tricos-3-en-5-one
• 别名: 3,21-Dihydroxy-14-serraten-16-one

登记号

• CAS号: 24513-51-7

理论计算性质

• Acid pKa: 14.693614
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.753346
• LogD (pH = 7.4): 5.753346
• Log P: 5.753346
• 摩尔折射率: 134.1927 cm^3
• 极化性: 53.41524 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder