2-amino-4,6-dimethyl-3-oxo-1-N,9-N-bis[2,5,9-trimethyl-1,4,7,11,14-pentaoxo-6,13-bis(propan-2-yl)-octadecahydrocyclopenta[i]1-oxa-4,7,13-triazacyclohexadecan-10-yl]-3H-phenoxazine-1,9-dicarboxamide

• ChemBase编号: 105800
• 分子式: C64H88N10O16
• 平均质量: 1253.44092
• 单一同位素质量: 1252.63797679
• SMILES: CC(C)C1NC(=O)C(NC(=O)c2c3nc4c(oc3c(C)cc2)c(C)c(=O)c(N)c4C(=O)NC2C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C3CCCC3C(=O)C(NC2=O)C(C)C)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C2CCCC2C1=O
• Canonical SMILES: O=C1NC(C(C)C)C(=O)C2CCCC2C(=O)N(C)CC(=O)N(C(C(=O)OC(C1NC(=O)c1c2nc3c(ccc(c3oc2c(c(=O)c1N)C)C)C(=O)NC1C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C(=O)C2C(C(=O)C(NC1=O)C(C)C)CCC2)C)C)C(C)C)C
• InChI: InChI=1S/C64H88N10O16/c1-27(2)44-53(78)35-19-17-21-37(35)61(84)71(13)25-40(75)73(15)50(29(5)6)63(86)88-33(11)46(59(82)67-44)69-57(80)39-24-23-31(9)55-48(39)66-49-42(43(65)52(77)32(10)56(49)90-55)58(81)70-47-34(12)89-64(87)51(30(7)8)74(16)41(76)26-72(14)62(85)38-22-18-20-36(38)54(79)45(28(3)4)68-60(47)83/h23-24,27-30,33-38,44-47,50-51H,17-22,25-26,65H2,1-16H3,(H,67,82)(H,68,83)(H,69,80)(H,70,81)
• InChIKey: HWIXWKQREITWRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4,6-dimethyl-3-oxo-1-N,9-N-bis[2,5,9-trimethyl-1,4,7,11,14-pentaoxo-6,13-bis(propan-2-yl)-octadecahydrocyclopenta[i]1-oxa-4,7,13-triazacyclohexadecan-10-yl]-3H-phenoxazine-1,9-dicarboxamide
• IUPAC传统名: 2-amino-1-N,9-N-bis({6,13-diisopropyl-2,5,9-trimethyl-1,4,7,11,14-pentaoxo-decahydro-3H-cyclopenta[i]1-oxa-4,7,13-triazacyclohexadecan-10-yl})-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide
• 别名: ACTINOMYCIN D

登记号

• CAS号: 50-76-0
• EC号: 200-063-6
• PubChem SID: 162087175
• PubChem CID: 4035263

理论计算性质

• Acid pKa: 10.773913
• 质子受体: 16
• 质子供体: 5
• LogD (pH = 5.5): 2.8734283
• LogD (pH = 7.4): 2.8732688
• Log P: 2.8734314
• 摩尔折射率: 328.983 cm^3
• 极化性: 126.21599 Å^3
• 极化表面积: 349.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 87 °C

安全信息

• 保存条件: 2-8°C; 2-8°C, Protect from light
• RTECS编号: AU1575000
• 欧盟危险性物质标志: 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 2811
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): II
• 澳大利亚Hazchem: 2XE
• 危险公开号: R:28
• 安全公开号: S:28-29-36/37/39-45
• 欧盟危险货物分类: T2
• 欧盟危险识别号(EUHIN): 6.1B
• 美国ERG指导号: 154

产品相关信息

• 纯度: ~98%

详细说明

MP Biomedicals - 02196035

From Streptomyces parvulus
Purity: ~98%
Potent apoptosis inducer and nucleic acid synthesis inhibitor.
Soluble in methanol.

MP Biomedicals - 02194525

Cell Culture Reagent
Crystalline
Purity: ~98%
Inhibits nucleic acid synthesis and potently induces apoptosis.