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

• ChemBase编号: 210719
• 分子式: C32H46O9
• 平均质量: 574.70224
• 单一同位素质量: 574.31418305
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](CC(O[C@H]4CC5C(OC(O5)(C)C)[C@H](O4)C)CC3)(CC[C@@H]12)O)C=O)C)O
• Canonical SMILES: O=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]1O[C@H](C)C2C(C1)OC(O2)(C)C
• InChI: InChI=1S/C32H46O9/c1-18-27-24(40-28(2,3)41-27)14-26(38-18)39-20-5-10-30(17-33)22-6-9-29(4)21(19-13-25(34)37-16-19)8-12-32(29,36)23(22)7-11-31(30,35)15-20/h13,17-18,20-24,26-27,35-36H,5-12,14-16H2,1-4H3/t18-,20?,21-,22+,23-,24?,26+,27?,29-,30+,31+,32+/m1/s1
• InChIKey: FDZGGUZEWBKPAY-BWSRQWESSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266629
• PubChem CID: 16403454

理论计算性质

• Acid pKa: 7.1826363
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.738556
• LogD (pH = 7.4): 2.3251245
• Log P: 2.7474742
• 摩尔折射率: 147.4828 cm^3
• 极化性: 59.261585 Å^3
• 极化表面积: 120.75 Å^2
• 可自由旋转的化学键: 4
• 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