(1'S,2R,4'S,5R,7'S,8'R,9'S,13'R,15'R,16'R,18'R)-16'-(acetyloxy)-18'-hydroxy-5,7',9',13'-tetramethyl-19'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]-15'-yl acetate

• ChemBase编号: 206750
• 分子式: C31H46O8
• 平均质量: 546.69214
• 单一同位素质量: 546.31926843
• SMILES: [C@@]12([C@@](C(=O)C[C@H]3C4[C@@]([C@@H]5[C@@H](O[C@]6([C@H]5C)OC[C@@H](CC6)C)C4)(CCC13)C)(C[C@H]([C@@H](C2)OC(=O)C)OC(=O)C)O)C
• Canonical SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2(C(C1)[C@@H]1CC(=O)[C@@]3([C@](C1CC2)(C)C[C@H]([C@@H](C3)OC(=O)C)OC(=O)C)O)C
• InChI: InChI=1S/C31H46O8/c1-16-7-10-31(36-15-16)17(2)27-23(39-31)12-22-20-11-26(34)30(35)14-25(38-19(4)33)24(37-18(3)32)13-29(30,6)21(20)8-9-28(22,27)5/h16-17,20-25,27,35H,7-15H2,1-6H3/t16-,17+,20-,21?,22?,23+,24-,25-,27+,28+,29-,30+,31-/m1/s1
• InChIKey: ZVBSUQVTBXBEMN-RURVXBNNSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2R,4'S,5R,7'S,8'R,9'S,13'R,15'R,16'R,18'R)-16'-(acetyloxy)-18'-hydroxy-5,7',9',13'-tetramethyl-19'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane]-15'-yl acetate
• IUPAC传统名: (1'S,2R,4'S,5R,7'S,8'R,9'S,13'R,15'R,16'R,18'R)-16'-(acetyloxy)-18'-hydroxy-5,7',9',13'-tetramethyl-19'-oxo-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane]-15'-yl acetate

登记号

• PubChem SID: 164262660
• PubChem CID: 16401684

理论计算性质

• Acid pKa: 12.596355
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3967624
• LogD (pH = 7.4): 3.3967597
• Log P: 3.3967624
• 摩尔折射率: 141.1041 cm^3
• 极化性: 57.12622 Å^3
• 极化表面积: 108.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds