(2S,3S,4S,5R,6S)-6-{[(1S,2R,8S,10R,11S,14R,15S)-14-acetyl-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

• ChemBase编号: 172602
• 分子式: C28H40O9
• 平均质量: 520.6118
• 单一同位素质量: 520.26723286
• SMILES: [C@@]12(C(=CC(=O)CC2)[C@H](C[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@]1(C(=O)C)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)C)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O[C@@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@H]1O)O)O)C(=O)C)C)C
• InChI: InChI=1S/C28H40O9/c1-13-11-16-17(26(3)8-5-15(30)12-19(13)26)6-9-27(4)18(16)7-10-28(27,14(2)29)37-25-22(33)20(31)21(32)23(36-25)24(34)35/h12-13,16-18,20-23,25,31-33H,5-11H2,1-4H3,(H,34,35)/t13-,16+,17-,18-,20-,21-,22+,23-,25-,26+,27-,28-/m0/s1
• InChIKey: YKJGKCXJQSKUKI-BLGPHPEZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6S)-6-{[(1S,2R,8S,10R,11S,14R,15S)-14-acetyl-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
• IUPAC传统名: (2S,3S,4S,5R,6S)-6-{[(1S,2R,8S,10R,11S,14R,15S)-14-acetyl-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
• 别名: 6α-Methyl-3,20-dioxopregn-4-en-17-yl β-D-Glucopyranosiduronic Acid; Medroxy Progesterone 17-O-β-D-Glucuronide

登记号

• PubChem SID: 164228512
• PubChem CID: 71749934

理论计算性质

• Acid pKa: 3.5867658
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): 0.32951528
• LogD (pH = 7.4): -1.1099813
• Log P: 2.2376373
• 摩尔折射率: 130.9346 cm^3
• 极化性: 52.444973 Å^3
• 极化表面积: 150.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - M203555

Medroxy Progesterone 17-O-β-D-Glucuronide is the glucuronide conjugate and potential metabolite of Medroxy Progesterone (M203550).