4-[(1S,2R,7S,10R,11S,14R,15R)-5-{[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-7,11-dihydroxy-2-{[(2-hydroxyethyl)imino]methyl}-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase编号: 194090
• 分子式: C31H47NO9
• 平均质量: 577.70618
• 单一同位素质量: 577.32508209
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](CC(O[C@@H]4O[C@@H]([C@H]([C@H](C4)O)O)C)CC3)(CC[C@@H]12)O)C=NCCO)C)O
• Canonical SMILES: OCCN=C[C@@]12CCC(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]1C[C@H](O)[C@@H]([C@H](O1)C)O
• InChI: InChI=1S/C31H47NO9/c1-18-27(36)24(34)14-26(40-18)41-20-3-8-29(17-32-11-12-33)22-4-7-28(2)21(19-13-25(35)39-16-19)6-10-31(28,38)23(22)5-9-30(29,37)15-20/h13,17-18,20-24,26-27,33-34,36-38H,3-12,14-16H2,1-2H3/t18-,20?,21-,22+,23-,24+,26+,27-,28-,29+,30+,31+/m1/s1
• InChIKey: JVAQUBFZUTVVMY-DGPWJWBJSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2R,7S,10R,11S,14R,15R)-5-{[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-7,11-dihydroxy-2-{[(2-hydroxyethyl)imino]methyl}-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2,5-dihydrofuran-2-one
• IUPAC传统名: 4-[(1S,2R,7S,10R,11S,14R,15R)-5-{[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-7,11-dihydroxy-2-{[(2-hydroxyethyl)imino]methyl}-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one

登记号

• PubChem SID: 164250000
• PubChem CID: 16398237

理论计算性质

• Acid pKa: 7.262344
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -0.44529107
• LogD (pH = 7.4): 0.11906554
• Log P: 0.25637338
• 摩尔折射率: 148.5219 cm^3
• 极化性: 59.292515 Å^3
• 极化表面积: 158.27 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

• 简要说明: Z/E Isomers
• 分类: Derivatives & analogs of Natural Compounds