(1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-15-(hydroxymethyl)-2-methyl(1,16,16,17-2H4)tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase编号: 142719
• 分子式: C21H30O5
• 平均质量: 362.4599
• 单一同位素质量: 362.20932406
• SMILES: [C@H]12[C@@H](CCC3=CC(=O)CC[C@]13C)[C@@H]1CC[C@@H]([C@]1(C[C@@H]2O)CO)C(=O)CO
• Canonical SMILES: OCC(=O)[C@H]1CC[C@@H]2[C@]1(CO)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,14-17,19,22-23,25H,2-7,9-11H2,1H3/t14-,15-,16+,17-,19?,20-,21+/m0/s1
• InChIKey: HFSXHZZDNDGLQN-AVSDETQXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-15-(hydroxymethyl)-2-methyl(1,16,16,17-^2H₄)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC传统名: (1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-15-(hydroxymethyl)-2-methyl(1,16,16,17-^2H₄)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• 别名: 4-孕烯-11β,18,21-三醇-3,20-二酮-d4; 18-羟基皮质酮-9,11,12,12-d4; 4-Pregnene-11β,18,21-triol-3,20-dione-d4; 18-Hydroxycorticosterone-9,11,12,12-d4

登记号

• MDL号: MFCD11656678
• PubChem SID: 162236945
• PubChem CID: 71310780

理论计算性质

• Acid pKa: 13.799061
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7418204
• LogD (pH = 7.4): 0.7418202
• Log P: 0.7418204
• 摩尔折射率: 97.7747 cm^3
• 极化性: 38.28427 Å^3
• 极化表面积: 94.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 质量偏移: M+4

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: 98% (CP)
• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 366.40 by atom % calculation
• Empirical Formula (Hill Notation): C21D4H26O5

详细说明

Sigma Aldrich - 710792

包装
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