2-[(1R,2S,4R,6S,7S,10S,11R)-7,11-dimethyl-14-oxo-5-oxapentacyclo[8.8.0.0^{2,7}.0^{4,6}.0^{11,16}]octadec-15-en-6-yl]-2-oxoethyl acetate

• ChemBase编号: 107331
• 分子式: C23H30O5
• 平均质量: 386.4813
• 单一同位素质量: 386.20932406
• SMILES: CC(=O)OCC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C
• Canonical SMILES: CC(=O)OCC(=O)[C@@]12O[C@@H]1C[C@@H]1[C@]2(C)CC[C@H]2[C@H]1CCC1=CC(=O)CC[C@]21C
• InChI: InChI=1S/C23H30O5/c1-13(24)27-12-19(26)23-20(28-23)11-18-16-5-4-14-10-15(25)6-8-21(14,2)17(16)7-9-22(18,23)3/h10,16-18,20H,4-9,11-12H2,1-3H3/t16-,17+,18+,20-,21+,22+,23-/m1/s1
• InChIKey: QZHWBQCNOKNTPO-UIHBBMEUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,2S,4R,6S,7S,10S,11R)-7,11-dimethyl-14-oxo-5-oxapentacyclo[8.8.0.0^{2,7}.0^{4,6}.0^{11,16}]octadec-15-en-6-yl]-2-oxoethyl acetate; 2-[(1R,2S,4R,6S,7S,10S,11R)-7,11-dimethyl-14-oxo-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadec-15-en-6-yl]-2-oxoethyl acetate
• IUPAC传统名: 2-[(1R,2S,4R,6S,7S,10S,11R)-7,11-dimethyl-14-oxo-5-oxapentacyclo[8.8.0.0^{2,7}.0^{4,6}.0^{11,16}]octadec-15-en-6-yl]-2-oxoethyl acetate; 2-[(1R,2S,4R,6S,7S,10S,11R)-7,11-dimethyl-14-oxo-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadec-15-en-6-yl]-2-oxoethyl acetate
• 别名: 16,17-EPOXYDESOXYCORTICOSTERONE ACETATE; 2-((6aR,6bS,8aS,8bS,9aR,10aS,10bR)-6a,8a-dimethyl-4-oxo-2,4,5,6,6a,6b,7,8,8a,8b,9a,10,10a,10b-tetradecahydro-1H-naphtho[2',1':4,5]indeno[1,2-b]oxiren-8b-yl)-2-oxoethyl acetate

登记号

• PubChem SID: 162106031
• PubChem CID: 227111

理论计算性质

• Acid pKa: 15.379618
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1118567
• LogD (pH = 7.4): 3.1118567
• Log P: 3.1118567
• 摩尔折射率: 102.8104 cm^3
• 极化性: 40.83397 Å^3
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds

详细说明

MP Biomedicals - 05203356

MP Biomedicals Rare Chemical collection