(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,9R,10R,11S,14S,15S)-14-hydroxy-15-methyl-9-[9-(4,4,5,5,5-pentafluoropentanesulfinyl)nonyl]tetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-5-yl]oxy}oxane-2-carboxylic acid

• ChemBase编号: 169492
• 分子式: C38H55F5O9S
• 平均质量: 782.894916
• 单一同位素质量: 782.34869544
• SMILES: c1c(cc2c(c1)[C@@H]1[C@@H]([C@@H](C2)CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]2[C@](CC1)([C@H](CC2)O)C)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)O
• Canonical SMILES: O=S(CCCC(C(F)(F)F)(F)F)CCCCCCCCC[C@@H]1Cc2cc(ccc2[C@@H]2[C@@H]1[C@@H]1CC[C@@H]([C@]1(CC2)C)O)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
• InChI: InChI=1S/C38H55F5O9S/c1-36-17-15-26-25-12-11-24(51-35-32(47)30(45)31(46)33(52-35)34(48)49)21-23(25)20-22(29(26)27(36)13-14-28(36)44)10-7-5-3-2-4-6-8-18-53(50)19-9-16-37(39,40)38(41,42)43/h11-12,21-22,26-33,35,44-47H,2-10,13-20H2,1H3,(H,48,49)/t22-,26-,27+,28+,29-,30+,31+,32-,33+,35-,36+,53?/m1/s1
• InChIKey: RSOPWVCNVAHMQZ-HMGPPUQISA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,9R,10R,11S,14S,15S)-14-hydroxy-15-methyl-9-[9-(4,4,5,5,5-pentafluoropentanesulfinyl)nonyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-5-yl]oxy}oxane-2-carboxylic acid
• IUPAC传统名: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,9R,10R,11S,14S,15S)-14-hydroxy-15-methyl-9-[9-(4,4,5,5,5-pentafluoropentanesulfinyl)nonyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-5-yl]oxy}oxane-2-carboxylic acid
• 别名: (7α,17β)-17-Hydroxy-7-[9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl]estra-1,3,5(10)-trien-3-yl β-D-Glucopyranosiduronic Acid; Fulvestrant 3-β-D-Glucuronide

登记号

• CAS号: 261506-27-8
• PubChem SID: 162263624
• PubChem CID: 11072768

理论计算性质

• Acid pKa: 3.2988183
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): 3.4400434
• LogD (pH = 7.4): 2.1976838
• Log P: 5.6240473
• 摩尔折射率: 187.3488 cm^3
• 极化性: 73.10482 Å^3
• 极化表面积: 153.75 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - F862510

A metabolite of Fulvestrant (F862500).

参考文献

• Rao, P., et al.: J. Steroid Biochem., 25, 417 (1986)
• Wakeling, A., et al.: J. Steroid Biochem. Mol. Biol., 43, 173 (1986)
• DeFriend, D., et al.: Cancer Res., 54, 408 (1986)