(1S,2S,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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: 202355
• 分子式: C35H52O14
• 平均质量: 696.77898
• 单一同位素质量: 696.33570634
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@@H](OC4OC(C(OC5C(C(C(C(O5)CO)O)O)O)C(C4)O)C)CC3)(CC[C@@H]12)O)C=O)C)O
• Canonical SMILES: OCC1OC(OC2C(O)CC(OC2C)O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)C(C(C1O)O)O
• InChI: InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3/t17?,19-,20+,21-,22+,23?,24?,26?,27?,28?,29?,30?,31?,32+,33-,34-,35-/m0/s1
• InChIKey: KQBVSIZPUWODNU-GVDNBADVSA-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-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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: 164258265
• PubChem CID: 16400109

理论计算性质

• Acid pKa: 7.182632
• 质子受体: 13
• 质子供体: 7
• LogD (pH = 5.5): -0.73470473
• LogD (pH = 7.4): -1.1481426
• Log P: -0.7257861
• 摩尔折射率: 167.6891 cm^3
• 极化性: 68.08348 Å^3
• 极化表面积: 221.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds