1-[(1R,2S,6S,7S,10S,11R)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethan-1-one

• ChemBase编号: 294008
• 分子式: C21H30O3
• 平均质量: 330.4611
• 单一同位素质量: 330.21949482
• SMILES: CC(=O)[C@@]12OC1C[C@H]1[C@@H]3CC=C4CC(O)CC[C@]4(C)[C@H]3CC[C@]21C
• Canonical SMILES: OC1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC3[C@]2(O3)C(=O)C)C)C1)C
• InChI: InChI=1S/C21H30O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h4,14-18,23H,5-11H2,1-3H3/t14?,15-,16+,17+,18?,19+,20+,21-/m1/s1
• InChIKey: UQVIXFCYKBWZPJ-PUNTUCFWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2S,6S,7S,10S,11R)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadec-16-en-6-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,2S,6S,7S,10S,11R)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadec-16-en-6-yl]ethanone
• 别名: 16a,17-Epoxy-3b-hydroxypregn-5-en-20-one

登记号

• CAS号: 974-23-2
• MDL号: MFCD00135147
• PubChem SID: 180679539
• PubChem CID: 45108222

理论计算性质

• Acid pKa: 17.609262
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9207332
• LogD (pH = 7.4): 2.9207332
• Log P: 2.9207332
• 摩尔折射率: 93.0081 cm^3
• 极化性: 36.90501 Å^3
• 极化表面积: 49.83 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%