QUINOMYCIN A

Molecule structure of Echinomycin (CAS NO.512-64-1) :

IUPAC Name: N-[3,11,13,16,24,26-hexamethyl-27-methylsulfanyl-2,5,9,12,15,18,22,25-octaoxo-4,17-di(propan-2-yl)-8-(quinoxaline-2-carbonylamino)-6,19-dioxa-28-thia-3,10,13,16,23,26-hexazabicyclo[12.12.3]nonacosan-21-yl]quinoxaline-2-carboxamide 
Molecular Weight: 1101.25706 g/mol
Molecular Formula: C₅₁H₆₄N₁₂O₁₂S₂ 
Density: 1.41 g/cm³ 
Boiling Point: 1427.2 °C at 760 mmHg 
Flash Point: 817 °C
Index of Refraction: 1.654
Molar Refractivity: 286.32 cm³
Molar Volume: 780.3 cm³
Polarizability: 113.5*10^-24 cm³
Surface Tension: 76.2 dyne/cm 
Enthalpy of Vaporization: 219.04 kJ/mol
XLogP3-AA: 2.7
H-Bond Donor: 4
H-Bond Acceptor: 16
Rotatable Bond Count: 7
Tautomer Count: 16
Exact Mass: 1100.420807
MonoIsotopic Mass: 1100.420807
Topological Polar Surface Area: 302
Heavy Atom Count: 77
Complexity: 2200
InChI: InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)
InChIKey: AUJXLBOHYWTPFV-UHFFFAOYSA-N
Storage Temp.: 2-8 °C
Merck: 13.3531 
Product Categories of Echinomycin (CAS NO.512-64-1) : Antitumour

 Echinomycin is a peptide antibiotic. It intercalates into DNA at two specific sites, thereby blocking the binding of hypoxia inducible factor 1 alpha (HIF1alpha).

A deadly poison by intraperitoneal, intravenous, and subcutaneous routes. Mutation data reported. When heated to decomposition it emits very toxic fumes of SO_x and NO_x.
Hazard Codes: T
Risk Statements: 46-23/24/25 
R46: May cause heritable genetic damage 
R23/24/25: Toxic by inhalation, in contact with skin and if swallowed
Safety Statements: 53-36/37/39-45
S53: Avoid exposure - obtain special instructions before use 
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection 
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible)
RIDADR: UN 3462 6.1/PG 2
WGK Germany: 3
RTECS: JW5250000
F: 10
HazardClass: 6.1(b)
PackingGroup: III

 Echinomycin (CAS NO.512-64-1) is also called 4-27-00-09726 (Beilstein Handbook Reference) ; BRN 0078671 ;
NSC 526417 ; Quinomycin A ; S-426-S (Lepetit) ; SK 302B ; Stereoisomer of N,N'-(2,4,12,15,17,25-hexamethyl-11,24-bis(1-methylethyl)-27-(methylthio)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo(12.12.3)nonacosane-7,20-diyl)bis(2-quinoxalinecarboxamide) .