2-[(E)-{[(1S,2R,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-2-yl]methylidene}amino]acetonitrile

• ChemBase编号: 194350
• 分子式: C32H46N2O8
• 平均质量: 586.71624
• 单一同位素质量: 586.32541644
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@@H](OC4OC(C(C(C4)OC)O)C)CC3)(CC[C@@H]12)O)/C=N/CC#N)C)O
• Canonical SMILES: COC1CC(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=N/CC#N)OC(C1O)C
• InChI: InChI=1S/C32H46N2O8/c1-19-28(36)25(39-3)15-27(41-19)42-21-4-9-30(18-34-13-12-33)23-5-8-29(2)22(20-14-26(35)40-17-20)7-11-32(29,38)24(23)6-10-31(30,37)16-21/h14,18-19,21-25,27-28,36-38H,4-11,13,15-17H2,1-3H3/b34-18+/t19?,21-,22+,23-,24+,25?,27?,28?,29+,30-,31-,32-/m0/s1
• InChIKey: LWKAZUCECAEDKN-PGUMWGBRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(E)-{[(1S,2R,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-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]heptadecan-2-yl]methylidene}amino]acetonitrile
• IUPAC传统名: 2-[(E)-{[(1S,2R,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-2-yl]methylidene}amino]acetonitrile

登记号

• PubChem SID: 164250260
• PubChem CID: 16398301

理论计算性质

• Acid pKa: 7.1828556
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): 1.440806
• LogD (pH = 7.4): 1.0379499
• Log P: 1.4604458
• 摩尔折射率: 152.0447 cm^3
• 极化性: 60.416145 Å^3
• 极化表面积: 150.83 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: Derivatives & analogs of Natural Compounds