(2S,2'S,3R,5S,6'S,7'R,11'S,15'S)-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-1'(10')-en-5'-one

• ChemBase编号: 305163
• 分子式: C29H44O4
• 平均质量: 456.65726
• 单一同位素质量: 456.32395989
• SMILES: C1C(=O)[C@@]([C@H]2[C@](C1)(C1=C(CC2)[C@]2([C@](CC1)([C@]1(CC2)[C@H](C)C[C@@H](C(=O)CC)O1)C)C)C)(CO)C
• Canonical SMILES: CCC(=O)[C@@H]1C[C@H]([C@@]2(O1)CC[C@@]1([C@]2(C)CCC2=C1CC[C@@H]1[C@]2(C)CCC(=O)[C@]1(C)CO)C)C
• InChI: InChI=1S/C29H44O4/c1-7-21(31)22-16-18(2)29(33-22)15-14-27(5)20-8-9-23-25(3,19(20)10-13-28(27,29)6)12-11-24(32)26(23,4)17-30/h18,22-23,30H,7-17H2,1-6H3/t18-,22+,23-,25-,26-,27+,28+,29+/m1/s1
• InChIKey: KHSHJGYTLGFEMC-LBQQCSDXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,2'S,3R,5S,6'S,7'R,11'S,15'S)-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5-propanoylspiro[oxolane-2,14'-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,3R,5S,6'S,7'R,11'S,15'S)-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-1'(10')-en-5'-one
• 别名: 17,23-Epoxy-29-hydroxy-27- norlanost-8-ene-3,24-dione; 3-Dehydro-15-deoxoeucosterol

登记号

• CAS号: 81678-46-8

理论计算性质

• Acid pKa: 14.954292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.1380634
• LogD (pH = 7.4): 5.1380634
• Log P: 5.1380634
• 摩尔折射率: 130.1731 cm^3
• 极化性: 51.71076 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder