2-amino-1-N-[17-hydroxy-2,5,9-trimethyl-1,4,7,11,14-pentaoxo-6,13-bis(propan-2-yl)-hexadecahydro-1H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-4,6-dimethyl-3-oxo-9-N-[2,5,9-trimethyl-1,4,7,11,14-pentaoxo-6,13-bis(propan-2-yl)-hexadecahydro-1H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-3H-phenoxazine-1,9-dicarboxamide

• ChemBase编号: 132154
• 分子式: C62H86N12O17
• 平均质量: 1271.41644
• 单一同位素质量: 1270.62338935
• SMILES: Cc1ccc(c2c1oc1c(c(=O)c(c(c1n2)C(=O)NC1C(OC(=O)C(N(C(=O)CN(C(=O)C2CC(CN2C(=O)C(NC1=O)C(C)C)O)C)C)C(C)C)C)N)C)C(=O)NC1C(OC(=O)C(N(C(=O)CN(C(=O)C2CCCN2C(=O)C(NC1=O)C(C)C)C)C)C(C)C)C
• Canonical SMILES: OC1CC2N(C1)C(=O)C(NC(=O)C(NC(=O)c1c3nc4c(ccc(c4oc3c(c(=O)c1N)C)C)C(=O)NC1C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(CC(=O)N(C(C(=O)OC1C)C(C)C)C)C)C(C)OC(=O)C(N(C(=O)CN(C2=O)C)C)C(C)C)C(C)C
• InChI: InChI=1S/C62H86N12O17/c1-26(2)42-59(85)73-21-17-18-36(73)57(83)69(13)24-38(76)71(15)48(28(5)6)61(87)89-32(11)44(55(81)65-42)67-53(79)35-20-19-30(9)51-46(35)64-47-40(41(63)50(78)31(10)52(47)91-51)54(80)68-45-33(12)90-62(88)49(29(7)8)72(16)39(77)25-70(14)58(84)37-22-34(75)23-74(37)60(86)43(27(3)4)66-56(45)82/h19-20,26-29,32-34,36-37,42-45,48-49,75H,17-18,21-25,63H2,1-16H3,(H,65,81)(H,66,82)(H,67,79)(H,68,80)
• InChIKey: NHBSPDCGDJCFKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-N-[17-hydroxy-2,5,9-trimethyl-1,4,7,11,14-pentaoxo-6,13-bis(propan-2-yl)-hexadecahydro-1H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-4,6-dimethyl-3-oxo-9-N-[2,5,9-trimethyl-1,4,7,11,14-pentaoxo-6,13-bis(propan-2-yl)-hexadecahydro-1H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-3H-phenoxazine-1,9-dicarboxamide
• IUPAC传统名: 2-amino-9-N-{6,13-diisopropyl-2,5,9-trimethyl-1,4,7,11,14-pentaoxo-decahydropyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl}-1-N-{17-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,11,14-pentaoxo-decahydropyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl}-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide
• 别名: Actinomycin I from Streptomyces antibioticus

登记号

• CAS号: 18865-46-8
• MDL号: MFCD00067539
• PubChem SID: 162226431
• PubChem CID: 197972

理论计算性质

• Acid pKa: 10.497397
• 质子受体: 17
• 质子供体: 6
• LogD (pH = 5.5): -1.2445849
• LogD (pH = 7.4): -1.2448875
• Log P: -1.24458
• 摩尔折射率: 327.4895 cm^3
• 极化性: 125.54125 Å^3
• 极化表面积: 375.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

安全信息

• RTECS编号: AU1599333
• 欧盟危险性物质标志: 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 45-46-61-26/27/28
• 安全公开号: 53-22-36/37/39-45
• GHS危险品标识: GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H300-H310-H330-H350-H360
• GHS警示性声明: P201-P260-P264-P280-P284-P301 + P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2
• 保存温度: 2-8°C