(3aS,4S,4aR,5S,7S,8R,9aS)-5-(acetyloxy)-4-hydroxy-4a,8-dimethyl-2-oxo-3-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-dodecahydroazuleno[6,5-b]furan-7-yl acetate

• ChemBase编号: 185017
• 分子式: C30H40N2O8
• 平均质量: 556.6472
• 单一同位素质量: 556.27846625
• SMILES: [C@]12([C@H]([C@@H]3C(C(=O)O[C@H]3C[C@H](C2[C@H](C[C@@H]1OC(=O)C)OC(=O)C)C)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)O)C
• Canonical SMILES: CC(=O)O[C@H]1C[C@@H](C2[C@]1(C)[C@@H](O)[C@H]1[C@H](C[C@H]2C)OC(=O)C1CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)OC(=O)C
• InChI: InChI=1S/C30H40N2O8/c1-15-8-22-26(28(36)30(4)24(39-17(3)34)10-23(27(15)30)38-16(2)33)20(29(37)40-22)14-31-11-18-9-19(13-31)21-6-5-7-25(35)32(21)12-18/h5-7,15,18-20,22-24,26-28,36H,8-14H2,1-4H3/t15-,18?,19?,20?,22+,23+,24+,26-,27?,28+,30-/m1/s1
• InChIKey: XNZOOKULEFZSKF-AEROXFHCSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,4S,4aR,5S,7S,8R,9aS)-5-(acetyloxy)-4-hydroxy-4a,8-dimethyl-2-oxo-3-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-dodecahydroazuleno[6,5-b]furan-7-yl acetate
• IUPAC传统名: (3aS,4S,4aR,5S,7S,8R,9aS)-5-(acetyloxy)-4-hydroxy-4a,8-dimethyl-2-oxo-3-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-decahydroazuleno[6,5-b]furan-7-yl acetate

登记号

• PubChem SID: 164240927
• PubChem CID: 16396157

理论计算性质

• Acid pKa: 14.287538
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.024
• LogD (pH = 7.4): -1.3122283
• Log P: -0.014406718
• 摩尔折射率: 145.137 cm^3
• 极化性: 56.87031 Å^3
• 极化表面积: 122.68 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 Derivatives of Natural Compounds