4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[(1E)-({3-[bis(2-hydroxyethyl)amino]propyl}imino)methyl]-5,7,11-trihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase编号: 207914
• 分子式: C30H48N2O7
• 平均质量: 548.71132
• 单一同位素质量: 548.34615189
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@H](CC3)O)(CC[C@@H]12)O)/C=N/CCCN(CCO)CCO)C)O
• Canonical SMILES: OCCN(CCO)CCC/N=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
• InChI: InChI=1S/C30H48N2O7/c1-27-7-4-24-25(30(27,38)10-6-23(27)21-17-26(36)39-19-21)5-9-29(37)18-22(35)3-8-28(24,29)20-31-11-2-12-32(13-15-33)14-16-34/h17,20,22-25,33-35,37-38H,2-16,18-19H2,1H3/b31-20+/t22-,23+,24-,25+,27+,28-,29-,30-/m0/s1
• InChIKey: MKRWCAIQWFEWRD-CPXDYVAVSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[(1E)-({3-[bis(2-hydroxyethyl)amino]propyl}imino)methyl]-5,7,11-trihydroxy-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,5S,7S,10R,11S,14R,15R)-2-[(1E)-({3-[bis(2-hydroxyethyl)amino]propyl}imino)methyl]-5,7,11-trihydroxy-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: 164263824
• PubChem CID: 16401986

理论计算性质

• Acid pKa: 7.246378
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -4.389537
• LogD (pH = 7.4): -2.2826948
• Log P: -2.134868
• 摩尔折射率: 148.3398 cm^3
• 极化性: 58.259144 Å^3
• 极化表面积: 143.05 Å^2
• 可自由旋转的化学键: 10
• 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