2,7-diamino-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)-hexadecahydro-1H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-3H-phenoxazine-1,9-dicarboxamide

• ChemBase ID: 106007
• Molecular Formular: C62H87N13O16
• Molecular Mass: 1270.43168
• Monoisotopic Mass: 1269.63937377
• SMILES: CC(C)C1NC(=O)C(NC(=O)c2cc(N)c(C)c3c2nc2c(o3)c(C)c(=O)c(N)c2C(=O)NC2C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C3CCCN3C(=O)C(NC2=O)C(C)C)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C2CCCN2C1=O
• Canonical SMILES: O=C1NC(C(C)C)C(=O)N2CCCC2C(=O)N(C)CC(=O)N(C(C(=O)OC(C1NC(=O)c1c2nc3c(cc(c(c3oc2c(c(=O)c1N)C)C)N)C(=O)NC1C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C(=O)C2N(C(=O)C(NC1=O)C(C)C)CCC2)C)C)C(C)C)C
• InChI: InChI=1S/C62H87N13O16/c1-26(2)42-59(85)74-21-17-19-36(74)57(83)70(13)24-38(76)72(15)48(28(5)6)61(87)89-32(11)44(55(81)66-42)68-53(79)34-23-35(63)30(9)51-46(34)65-47-40(41(64)50(78)31(10)52(47)91-51)54(80)69-45-33(12)90-62(88)49(29(7)8)73(16)39(77)25-71(14)58(84)37-20-18-22-75(37)60(86)43(27(3)4)67-56(45)82/h23,26-29,32-33,36-37,42-45,48-49H,17-22,24-25,63-64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)
• InChIKey: YXHLJMWYDTXDHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-diamino-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)-hexadecahydro-1H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-3H-phenoxazine-1,9-dicarboxamide
• IUPAC Traditional name: 2,7-diamino-1-N,9-N-bis({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
• Synonyms: 7-AAD; 7-Amino-AMD; 7-Actinomycin C₁; 7-Aminodactinomycin; 7-AMINOACTINOMYCIN D

Database IDs

• CAS Number: 7240-37-1
• PubChem SID: 162092862
• PubChem CID: 65180

CALCULATED PROPERTIES

• Acid pKa: 10.541236
• H Acceptors: 17
• H Donor: 6
• LogD (pH = 5.5): -0.9260221
• LogD (pH = 7.4): -0.926089
• Log P: -0.9258084
• Molar Refractivity: 330.872 cm^3
• Polarizability: 126.034424 Å^3
• Polar Surface Area: 381.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 252-254°C

Safety Information

• Storage Condition: 2-8°C
• RTECS: AU1579000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• Hazard Class: 6.1
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: R:25-40-43
• Safety Statements: S:45-36/37/39
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154

Product Information

• Purity: ≥95%

DETAILS

MP Biomedicals - 02195856

Purity: >95%
DNA intercalator and growth inhibitor against certain forms of leukemia and sarcomas.