(19S)-10,19-diethyl-19-hydroxy-7-(methoxymethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

• ChemBase编号: 173052
• 分子式: C24H24N2O6
• 平均质量: 436.45716
• 单一同位素质量: 436.1634365
• SMILES: c1(ccc2c(c1)c(c1c(n2)c2n(C1)c(=O)c1c(c2)[C@@](C(=O)OC1)(O)CC)CC)OCOC
• Canonical SMILES: COCOc1ccc2c(c1)c(CC)c1c(n2)c2n(C1)c(=O)c1c(c2)[C@@](O)(CC)C(=O)OC1
• InChI: InChI=1S/C24H24N2O6/c1-4-14-15-8-13(32-12-30-3)6-7-19(15)25-21-16(14)10-26-20(21)9-18-17(22(26)27)11-31-23(28)24(18,29)5-2/h6-9,29H,4-5,10-12H2,1-3H3/t24-/m0/s1
• InChIKey: HZXMVIQBXGZKEB-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: (19S)-10,19-diethyl-19-hydroxy-7-(methoxymethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.0^2,^1^1.0^4,^9.0^1^5,^2^0]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
• IUPAC传统名: (19S)-10,19-diethyl-19-hydroxy-7-(methoxymethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.0^2,^1^1.0^4,^9.0^1^5,^2^0]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
• 别名: 7-Ethyl-10-O-methoxymethyl-10-hydroxycamptothecin; 10-Hydroxy-10-O-methoxymethyl-7-ethylcamptothecin; 10-MOM SN-38; (4S)-4,11-Diethyl-4-hydroxy-9-(methoxymethoxy)-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione; 10-O-Methoxymethyl SN-38

登记号

• PubChem SID: 164228962
• PubChem CID: 58649718

理论计算性质

• Acid pKa: 11.709169
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0735166
• LogD (pH = 7.4): 2.0835366
• Log P: 2.0836875
• 摩尔折射率: 116.4509 cm^3
• 极化性: 45.85506 Å^3
• 极化表面积: 98.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - M264650

Protected Irinotecan metabolite.