(1S,2S,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-5-{[2-(4-methoxyphenyl)-4-methyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy}-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecane-2-carbaldehyde

• ChemBase编号: 194690
• 分子式: C37H48O10
• 平均质量: 652.77102
• 单一同位素质量: 652.32474774
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@@H](OC4CC5C(OC(O5)c5ccc(cc5)OC)C(O4)C)CC3)(CC[C@@H]12)O)C=O)C)O
• Canonical SMILES: O=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)OC1OC(C)C2C(C1)OC(O2)c1ccc(cc1)OC
• InChI: InChI=1S/C37H48O10/c1-21-32-29(46-33(47-32)22-4-6-24(42-3)7-5-22)17-31(44-21)45-25-8-13-35(20-38)27-9-12-34(2)26(23-16-30(39)43-19-23)11-15-37(34,41)28(27)10-14-36(35,40)18-25/h4-7,16,20-21,25-29,31-33,40-41H,8-15,17-19H2,1-3H3/t21?,25-,26+,27-,28+,29?,31?,32?,33?,34+,35-,36-,37-/m0/s1
• InChIKey: HJNAHZQBYVLFQL-JSZVDBSDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-5-{[2-(4-methoxyphenyl)-4-methyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy}-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carbaldehyde
• IUPAC传统名: (1S,2S,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-5-{[2-(4-methoxyphenyl)-4-methyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy}-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carbaldehyde

登记号

• PubChem SID: 164250600
• PubChem CID: 16398369

理论计算性质

• Acid pKa: 7.1826363
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 4.043539
• LogD (pH = 7.4): 3.6301079
• Log P: 4.0524573
• 摩尔折射率: 168.6226 cm^3
• 极化性: 67.665695 Å^3
• 极化表面积: 129.98 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: Isomers
• 分类: Derivatives & analogs of Natural Compounds