2-[(1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-bis(hexanoyloxy)-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl hexanoate

• ChemBase编号: 209236
• 分子式: C40H59FO8
• 平均质量: 686.8900632
• 单一同位素质量: 686.41939707
• SMILES: [C@]12([C@]([C@@H](C[C@H]1[C@H]1[C@@]([C@@]3(C(=CC(=O)C=C3)CC1)C)([C@H](C2)OC(=O)CCCCC)F)C)(C(=O)COC(=O)CCCCC)OC(=O)CCCCC)C
• Canonical SMILES: CCCCCC(=O)OCC(=O)[C@@]1(OC(=O)CCCCC)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](OC(=O)CCCCC)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F
• InChI: InChI=1S/C40H59FO8/c1-7-10-13-16-34(44)47-26-32(43)40(49-36(46)18-15-12-9-3)27(4)23-31-30-20-19-28-24-29(42)21-22-37(28,5)39(30,41)33(25-38(31,40)6)48-35(45)17-14-11-8-2/h21-22,24,27,30-31,33H,7-20,23,25-26H2,1-6H3/t27-,30+,31+,33+,37+,38+,39+,40+/m1/s1
• InChIKey: XLSDZSJYKYDEJV-PGTRRBJMSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-bis(hexanoyloxy)-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl hexanoate
• IUPAC传统名: 2-[(1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-14,17-bis(hexanoyloxy)-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl hexanoate

登记号

• PubChem SID: 164265146
• PubChem CID: 16402676

理论计算性质

• Acid pKa: 15.566267
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 9.107672
• LogD (pH = 7.4): 9.107672
• Log P: 9.107672
• 摩尔折射率: 185.2371 cm^3
• 极化性: 73.16562 Å^3
• 极化表面积: 113.04 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds