(1S,2S,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-5-{[(2R,5R)-4-hydroxy-6-methyl-5-{[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecane-2-carbaldehyde

• ChemBase编号: 204529
• 分子式: C34H50O13
• 平均质量: 666.753
• 单一同位素质量: 666.32514166
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@@H](O[C@@H]4OC([C@H](O[C@H]5C(C([C@@H](CO5)O)O)O)C(C4)O)C)CC3)(CC[C@@H]12)O)C=O)C)O
• Canonical SMILES: O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@H]1CC(O)[C@H](C(O1)C)O[C@@H]1OC[C@H](C(C1O)O)O
• InChI: InChI=1S/C34H50O13/c1-17-29(47-30-28(40)27(39)24(37)15-44-30)23(36)12-26(45-17)46-19-3-8-32(16-35)21-4-7-31(2)20(18-11-25(38)43-14-18)6-10-34(31,42)22(21)5-9-33(32,41)13-19/h11,16-17,19-24,26-30,36-37,39-42H,3-10,12-15H2,1-2H3/t17?,19-,20+,21-,22+,23?,24+,26-,27?,28?,29-,30-,31+,32-,33-,34-/m0/s1
• InChIKey: GPMRZMZJGUPWPZ-MSFBKXMMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-5-{[(2R,5R)-4-hydroxy-6-methyl-5-{[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carbaldehyde
• IUPAC传统名: (1S,2S,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-5-{[(2R,5R)-4-hydroxy-6-methyl-5-{[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carbaldehyde

登记号

• PubChem SID: 164260439
• PubChem CID: 16401156

理论计算性质

• Acid pKa: 7.1826324
• 质子受体: 12
• 质子供体: 6
• LogD (pH = 5.5): -0.104369745
• LogD (pH = 7.4): -0.5178071
• Log P: -0.095451154
• 摩尔折射率: 161.7266 cm^3
• 极化性: 65.5833 Å^3
• 极化表面积: 201.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds