4-[(1S,2R,14S,15R)-7,11-dihydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2-[(1E)-[(3-hydroxypropyl)imino]methyl]-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase编号: 217236
• 分子式: C33H51NO9
• 平均质量: 605.75934
• 单一同位素质量: 605.35638222
• SMILES: C12([C@@]([C@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3(C(CC(OC4OC(C(C(C4)OC)O)C)CC3)(CCC12)O)/C=N/CCCO)C)O
• Canonical SMILES: OCCC/N=C/[C@@]12CCC(CC2(O)CCC2[C@@H]1CC[C@]1(C2(O)CC[C@H]1C1=CC(=O)OC1)C)OC1CC(OC)C(C(O1)C)O
• InChI: InChI=1S/C33H51NO9/c1-20-29(37)26(40-3)16-28(42-20)43-22-5-10-31(19-34-13-4-14-35)24-6-9-30(2)23(21-15-27(36)41-18-21)8-12-33(30,39)25(24)7-11-32(31,38)17-22/h15,19-20,22-26,28-29,35,37-39H,4-14,16-18H2,1-3H3/b34-19+/t20?,22?,23-,24-,25?,26?,28?,29?,30+,31-,32?,33?/m0/s1
• InChIKey: WTQHODYWVQKVNY-HPTXZCLASA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2R,14S,15R)-7,11-dihydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2-[(1E)-[(3-hydroxypropyl)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,14S,15R)-7,11-dihydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2-[(1E)-[(3-hydroxypropyl)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: 164273146
• PubChem CID: 16407331

理论计算性质

• Acid pKa: 6.9168444
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -0.45741314
• LogD (pH = 7.4): 0.6448395
• Log P: 0.63816553
• 摩尔折射率: 158.1385 cm^3
• 极化性: 63.02649 Å^3
• 极化表面积: 147.27 Å^2
• 可自由旋转的化学键: 8
• 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