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

• ChemBase编号: 102427
• 分子式: C21H28O3
• 平均质量: 328.44522
• 单一同位素质量: 328.20384476
• SMILES: O=C(C)[C@@]12O[C@@H]1C[C@H]1[C@H]3[C@H](CC[C@]21C)[C@@]1(C(=CC(=O)CC1)CC3)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1[C@]2(O1)C(=O)C)C)C
• InChI: InChI=1S/C21H28O3/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/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1
• InChIKey: LHNVKVKZPHUYQO-SRWWVFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,4R,6S,7S,10S,11R)-6-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^{2,7}.0^{4,6}.0^{11,16}]octadec-15-en-14-one; (1R,2S,4R,6S,7S,10S,11R)-6-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadec-15-en-14-one
• IUPAC传统名: 16α,17α-epoxyprogesterone
• 别名: 16α-17α-Epoxy-Δ^4-pregnen-3,20-dione; 16α,17α-EPOXYPROGESTERONE; (6aR,6bS,8aS,8bS,9aR,10aS,10bR)-8b-acetyl-6a,8a-dimethyl-5,6,6a,6b,7,8,8a,8b,9a,10,10a,10b-dodecahydro-1H-naphtho[2',1':4,5]indeno[1,2-b]oxiren-4(2H)-one; 16α,17α-Epoxy-4-pregnen-3,20-dione; 16α,17α-Epoxyprogesterone

登记号

• CAS号: 1097-51-4
• EC号: 214-147-5
• MDL号: MFCD00055948
• PubChem SID: 24894602; 162088694
• PubChem CID: 101966

理论计算性质

• Acid pKa: 17.594995
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4879792
• LogD (pH = 7.4): 3.4879792
• Log P: 3.4879792
• 摩尔折射率: 91.9567 cm^3
• 极化性: 36.35888 Å^3
• 极化表面积: 46.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: 0°C, Desiccate
• RTECS编号: TU5022000
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

药理学性质

• 相关基因信息: human ... CYP17A1(1586)

产品相关信息

• 纯度: ~98%