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

• ChemBase编号: 125181
• 分子式: C21H30O5
• 平均质量: 362.4599
• 单一同位素质量: 362.20932406
• SMILES: O=C1C=C2[C@]([C@H]3[C@@H](O)C[C@@]4([C@@H](C(=O)CO)CC[C@H]4[C@@H]3CC2)CO)(C)CC1
• 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-ZVIOFETBSA-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-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC传统名: 18 hydroxycorticosterone
• 别名: 4-孕烯-11β,18,21-三醇-3,20-二酮; 18-羟基皮质甾酮; 18-Hydroxycorticosterone; 4-Pregnene-11β,18,21-triol-3,20-dione; 18-Hydroxycorticosterone

登记号

• CAS号: 561-65-9
• EC号: 209-221-9
• MDL号: MFCD00042685
• Beilstein号: 2631066
• PubChem SID: 162219531
• PubChem CID: 11222
• CHEBI ID: 16485
• Chemspider ID: 10748
• 医学主题词(MeSH): 18-hydroxycorticosterone
• 维基百科标题: 18-Hydroxycorticosterone

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

安全信息

• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• 纯度: 98% (CP)
• Empirical Formula (Hill Notation): C21H30O5

详细说明

Sigma Aldrich - 710806

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.
为了最大限度满足客户的要求，将根据客户要求包装和运输所订购产品，并于接单约两周后发货。如果您在价格和供货情况方面有任何疑问，请联系稳定同位素客户服务组，电话：937-859-1808（美国和加拿大客户，敬请联系：1-800-448-9760），或发送电子邮件到 isosales@sial.com。
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 710806.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.