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26645-35-2

Basic Information
CAS No.: 26645-35-2
Name: PHALLACIDIN
Molecular Structure:
Molecular Structure of 26645-35-2 (PHALLACIDIN)
Formula: C37H50 N8 O13 S
Molecular Weight: 847.01
Synonyms: 18,9-(Iminoethaniminoethaniminoethaniminomethano)-17H-pyrrolo[1',2':5,6][1,5,8,11]thiatriazacyclopentadecino[15,14-b]indole,cyclic peptide deriv.;Cyclo(L-alanyl-2-mercapto-L-tryptophyl-4,5-dihydroxy-L-leucyl-L-valyl-erythro-3-hydroxy-D-a-aspartyl-L-cysteinyl-cis-4-hydroxy-L-prolyl),cyclic (2®6)-sulfide; Phallacidine
Density: 1.54 g/cm 3
Boiling Point: 1435.2 ºC
Flash Point: 821.8 ºC
Hazard Symbols: VeryT+
Risk Codes: 26/27/28
Safety: A poison by intraperitoneal route. When heated to decomposition it emits toxic vapors of NOx and SOx.
PSA: 354.22000
LogP: -1.49830
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Chemistry

Systematic Name: [29-(2,3-Dihydroxy-2-methylpropyl)-2-hydroxy-6-methyl-26-(1-methylethyl)-4,7,19,22,25,28,31-heptaoxo-1,2,3,3a,4,5,6,7,8,9,10,15,18,19-tetradecahydro-17H-18,9-(epiminoethanoiminoethanoiminoethanoiminom ethano)pyrrolo[1',2':5,6][1,5,8,11]thiatriazacyclopentadecino[15,14-b]indol-23-yl](hydroxy)acetic acid
Synonyms of Cyclic(L-Alanyl-2-mercapto-L-tryptophyl-4,5-dihydroxy-L-leucyl-L-valyl-erythro-3-hydroxy-D-alpha-aspartyl-L-cysteinyl-cis-4-hydroxy-L-prolyl) cyclic (2-6)-sulfide (CAS NO.26645-35-2): Phallacidin
CAS NO: 26645-35-2
Molecular Formula: C37H50N8O13S
Molecular Weight : 846.9037
Molecular Structure:
H bond acceptors: 21
H bond donors: 12
Freely Rotating Bonds: 10
Polar Surface Area: 235.62 Å2
Index of Refraction: 1.687
Molar Refractivity: 208.59 cm3
Molar Volume: 547.4 cm3
Surface Tension: 91.2 dyne/cm
Density: 1.54 g/cm3
Flash Point: 821.8 °C
Enthalpy of Vaporization: 229.54 kJ/mol
Boiling Point: 1435.2 °C at 760 mmHg
Vapour Pressure: 0 mmHg at 25°C

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 2mg/kg (2mg/kg)   CRC Critical Reviews in Biochemistry. Vol. 5, Pg. 185, 1978.
mouse LD50 unreported 2500ug/kg (2.5mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 22, Pg. 2142, 1972.

Safety Profile

A poison by intraperitoneal route. When Cyclic(L-Alanyl-2-mercapto-L-tryptophyl-4,5-dihydroxy-L-leucyl-L-valyl-erythro-3-hydroxy-D-alpha-aspartyl-L-cysteinyl-cis-4-hydroxy-L-prolyl) cyclic (2-6)-sulfide (CAS NO.26645-35-2) is heated to decomposition, it emits toxic vapors of NOx and SOx.