(2R,4S,8R,10R,14S,18R)-6-ethyl-17-[(4R)-2-ethyl-5-(3-hydroxy-3-methylbutyl)-2,4-dimethyl-1,3-dioxolan-4-yl]-14-hydroxy-2,6,18-trimethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one

• ChemBase编号: 214329
• 分子式: C35H56O7
• 平均质量: 588.81494
• 单一同位素质量: 588.40260413
• SMILES: C12=CC(=O)[C@H]3[C@@](C2CC[C@]2([C@]1(CCC2[C@]1(OC(OC1CCC(O)(C)C)(CC)C)C)O)C)(C[C@@H]1OC(O[C@@H]1C3)(CC)C)C
• Canonical SMILES: CCC1(C)OC([C@@](O1)(C)C1CC[C@@]2([C@]1(C)CCC1C2=CC(=O)[C@H]2[C@]1(C)C[C@@H]1OC(O[C@@H]1C2)(C)CC)O)CCC(O)(C)C
• InChI: InChI=1S/C35H56O7/c1-10-32(7)39-25-19-23-24(36)18-22-21(30(23,5)20-26(25)40-32)12-16-31(6)27(13-17-35(22,31)38)34(9)28(14-15-29(3,4)37)41-33(8,11-2)42-34/h18,21,23,25-28,37-38H,10-17,19-20H2,1-9H3/t21?,23-,25+,26-,27?,28?,30+,31+,32?,33?,34+,35+/m0/s1
• InChIKey: FESPYCKPOIXEIG-LZGYPNTPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S,8R,10R,14S,18R)-6-ethyl-17-[(4R)-2-ethyl-5-(3-hydroxy-3-methylbutyl)-2,4-dimethyl-1,3-dioxolan-4-yl]-14-hydroxy-2,6,18-trimethyl-5,7-dioxapentacyclo[11.7.0.0^2,^1^0.0^4,^8.0^1^4,^1^8]icos-12-en-11-one
• IUPAC传统名: (2R,4S,8R,10R,14S,18R)-6-ethyl-17-[(4R)-2-ethyl-5-(3-hydroxy-3-methylbutyl)-2,4-dimethyl-1,3-dioxolan-4-yl]-14-hydroxy-2,6,18-trimethyl-5,7-dioxapentacyclo[11.7.0.0^2,^1^0.0^4,^8.0^1^4,^1^8]icos-12-en-11-one

登记号

• PubChem SID: 164270239
• PubChem CID: 16405336

理论计算性质

• Acid pKa: 13.766584
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 5.288458
• LogD (pH = 7.4): 5.2884574
• Log P: 5.288458
• 摩尔折射率: 162.2274 cm^3
• 极化性: 64.6697 Å^3
• 极化表面积: 94.45 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: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds