19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

• ChemBase编号: 156499
• 分子式: C20H16N2O5
• 平均质量: 364.35144
• 单一同位素质量: 364.10592162
• SMILES: CCC1(c2cc3n(c(=O)c2COC1=O)Cc1c3nc2ccc(cc2c1)O)O
• Canonical SMILES: CCC1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4cc3Cn1c2=O)O
• InChI: InChI=1S/C20H16N2O5/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3
• InChIKey: HAWSQZCWOQZXHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^2,^1^1.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
• IUPAC传统名: 19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^2,^1^1.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
• 别名: 10-羟基喜树碱; 10-Hydroxycamptothecin; Camptothecin

登记号

• CAS号: 19685-09-7; 64439-81-2
• MDL号: MFCD00274425
• PubChem SID: 162250637; 24895558
• PubChem CID: 4330531

理论计算性质

• Acid pKa: 9.6547575
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9146374
• LogD (pH = 7.4): 0.9142486
• Log P: 0.9166779
• 摩尔折射率: 96.4734 cm^3
• 极化性: 37.803802 Å^3
• 极化表面积: 99.96 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

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

药理学性质

• 生物活性机理: Inhibitor of DNA enzyme topoisomerase I

产品相关信息

• 级别: analytical standard, for drug analysis
• 生物来源: Minor alkaloid from Camptotheca acuminata (Nyssaceae)
• 应用领域: Used in cancer chemotherapy
• Empirical Formula (Hill Notation): C20H16N2O5

参考文献

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