2-({[(1S,2R,5E,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetic acid

• ChemBase编号: 133878
• 分子式: C23H33NO7
• 平均质量: 435.51062
• 单一同位素质量: 435.2257024
• SMILES: C[C@]12CC/C(=N\OCC(=O)O)/C=C1CC[C@@H]1[C@@H]2[C@H](C[C@]2([C@H]1CC[C@@]2(C(=O)CO)O)C)O
• Canonical SMILES: OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=C/C(=N/OCC(=O)O)/CC[C@]12C
• InChI: InChI=1S/C23H33NO7/c1-21-7-5-14(24-31-12-19(28)29)9-13(21)3-4-15-16-6-8-23(30,18(27)11-25)22(16,2)10-17(26)20(15)21/h9,15-17,20,25-26,30H,3-8,10-12H2,1-2H3,(H,28,29)/b24-14+/t15-,16-,17-,20+,21-,22-,23-/m0/s1
• InChIKey: WXAWNCDYPXVODT-ZAKIEOBNSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1S,2R,5E,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetic acid
• IUPAC传统名: ({[(1S,2R,5E,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetic acid
• 别名: 11β,17α,21-Trihydroxy-4-pregnene-3,20-dione 3-(O-carboxymethyl)oxime; 4-Pregnene-11β,17α,21-triol-3,20-dione 3-(O-carboxymethyl)oxime; Cortisol 3-(O-carboxymethyl)oxime; Hydrocortisone 3-(O-carboxymethyl)oxime

登记号

• CAS号: 43188-86-9
• MDL号: MFCD00056501
• PubChem SID: 162228155; 24895751
• PubChem CID: 13767341

理论计算性质

• Acid pKa: 4.015772
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -0.49608052
• LogD (pH = 7.4): -2.0872784
• Log P: 0.6524881
• 摩尔折射率: 111.7886 cm^3
• 极化性: 43.901875 Å^3
• 极化表面积: 136.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338