4-[(2R,5S,10R,11S,13S,14R,15R)-5-{[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-11,13-dihydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase编号: 207286
• 分子式: C30H46O10
• 平均质量: 566.68024
• 单一同位素质量: 566.30909767
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)[C@H](C2)O)(CCC2[C@@]3(C(C[C@@H](O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C)O)OC)O)CC3)CC[C@@H]12)CO)C)O
• Canonical SMILES: CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3(C(C2)CC[C@@H]2C3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)O)C)CO)O[C@@H]([C@@H]1O)C
• InChI: InChI=1S/C30H46O10/c1-15-24(34)26(37-3)25(35)27(39-15)40-18-6-9-29(14-31)17(11-18)4-5-20-19(29)7-8-28(2)23(16-10-22(33)38-13-16)21(32)12-30(20,28)36/h10,15,17-21,23-27,31-32,34-36H,4-9,11-14H2,1-3H3/t15-,17?,18+,19?,20-,21+,23+,24+,25-,26+,27+,28-,29-,30+/m1/s1
• InChIKey: LELZHYIYODBMGR-VPBADKSSSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,5S,10R,11S,13S,14R,15R)-5-{[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-11,13-dihydroxy-2-(hydroxymethyl)-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-[(2R,5S,10R,11S,13S,14R,15R)-5-{[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-11,13-dihydroxy-2-(hydroxymethyl)-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: 164263196
• PubChem CID: 16401810

理论计算性质

• Acid pKa: 6.831024
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): 0.30444157
• LogD (pH = 7.4): -0.34664237
• Log P: 0.32422546
• 摩尔折射率: 142.585 cm^3
• 极化性: 57.446133 Å^3
• 极化表面积: 155.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds