4-[(1S,2R,5S,10R,11S,14R,15R)-11-hydroxy-2-(hydroxymethyl)-15-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase编号: 214791
• 分子式: C29H44O9
• 平均质量: 536.65426
• 单一同位素质量: 536.29853299
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3(C(C[C@@H](OC4C(C(C(C(O4)C)O)O)O)CC3)CC[C@@H]12)CO)C)O
• Canonical SMILES: OC[C@]12CC[C@@H](CC1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)OC1OC(C)C(C(C1O)O)O
• InChI: InChI=1S/C29H44O9/c1-15-23(32)24(33)25(34)26(37-15)38-18-5-9-28(14-30)17(12-18)3-4-21-20(28)6-8-27(2)19(7-10-29(21,27)35)16-11-22(31)36-13-16/h11,15,17-21,23-26,30,32-35H,3-10,12-14H2,1-2H3/t15?,17?,18-,19+,20-,21+,23?,24?,25?,26?,27+,28+,29-/m0/s1
• InChIKey: WPVGSIBYLZQSIK-NGTAVZDCSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2R,5S,10R,11S,14R,15R)-11-hydroxy-2-(hydroxymethyl)-15-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[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,5S,10R,11S,14R,15R)-11-hydroxy-2-(hydroxymethyl)-15-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one

登记号

• PubChem SID: 164270701
• PubChem CID: 16405468

理论计算性质

• Acid pKa: 7.1826324
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): 1.0537397
• LogD (pH = 7.4): 0.6403017
• Log P: 1.0626577
• 摩尔折射率: 136.2849 cm^3
• 极化性: 54.88395 Å^3
• 极化表面积: 145.91 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: Rare Genuine Natural Compounds