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

• ChemBase编号: 217446
• 分子式: C32H49NO9
• 平均质量: 591.73276
• 单一同位素质量: 591.34073215
• 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/CCO)C)O
• Canonical SMILES: OCC/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/C32H49NO9/c1-19-28(36)25(39-3)15-27(41-19)42-21-4-9-30(18-33-12-13-34)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/h14,18-19,21-25,27-28,34,36-38H,4-13,15-17H2,1-3H3/b33-18+/t19?,21?,22-,23-,24?,25?,27?,28?,29+,30-,31?,32?/m0/s1
• InChIKey: DCUGDHFMGSIDFG-PZXJCFHRSA-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)-[(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,14S,15R)-7,11-dihydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2-[(1E)-[(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: 164273356
• PubChem CID: 16407480

理论计算性质

• Acid pKa: 7.262344
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): 0.19783539
• LogD (pH = 7.4): 0.76219213
• Log P: 0.8994999
• 摩尔折射率: 153.2731 cm^3
• 极化性: 61.19401 Å^3
• 极化表面积: 147.27 Å^2
• 可自由旋转的化学键: 7
• 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