(15R)-15-[(14S)-10,14-dihydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-yl]-10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one

• ChemBase编号: 170055
• 分子式: C34H38N2O6
• 平均质量: 570.67532
• 单一同位素质量: 570.27298695
• SMILES: c1(c2c3c(cc1)CC1C4C3(C(C(=O)C(C4)C3(C4C56c7c(c(ccc7CC(C5CC3)N(CC6)C)O)O4)O)O2)CCN1C)O
• Canonical SMILES: CN1CCC23C4C1Cc1c3c(OC2C(=O)C(C4)C2(O)CCC3C45C2Oc2c5c(CC3N(CC4)C)ccc2O)c(cc1)O
• InChI: InChI=1S/C34H38N2O6/c1-35-12-10-33-18-7-8-34(40,31(33)42-29-24(38)6-4-17(26(29)33)13-21(18)35)20-15-19-22-14-16-3-5-23(37)28-25(16)32(19,9-11-36(22)2)30(41-28)27(20)39/h3-6,18-22,30-31,37-38,40H,7-15H2,1-2H3
• InChIKey: WWFJVDWQNGHXOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (15R)-15-[(14S)-10,14-dihydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10-trien-14-yl]-10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10-trien-14-one
• IUPAC传统名: (15R)-15-[(14S)-10,14-dihydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10-trien-14-yl]-10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10-trien-14-one
• 别名: Hydromorphone Aldol DimerDISCONTINUED

登记号

• PubChem SID: 164225965
• PubChem CID: 71748785

理论计算性质

• Acid pKa: 9.865077
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.8469982
• LogD (pH = 7.4): 0.64560413
• Log P: 2.6064749
• 摩尔折射率: 155.3997 cm^3
• 极化性: 60.69297 Å^3
• 极化表面积: 102.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - H714660

An impurity of Hydromorphone hydrochloride USP.

参考文献

• Osbourne, R.J., et al.: Lancet, 828 (1988)
• Carrupt, P.A., et al.: J. Med. Chem., 34, 1272 (1988)
• Gorlitzer, K., et al.: Arch. Pharm., 327, 319 (1988)