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Basic Information
CAS No.: 636-47-5
Name: Stallimycin
Article Data: 1
Molecular Structure:
Molecular Structure of 636-47-5 (Stallimycin)
Formula: C22H27 N9 O4
Molecular Weight: 481.514
Synonyms: N,4':N',4''-Ter[pyrrole-2-carboxamide],N''-(2-amidinoethyl)-4-formamido-1,1',1''-trimethyl- (7CI,8CI); Distamycin 3;Distamycin A; NSC 82150; Stallimycin
Density: 1.45g/cm3
Melting Point: 154-156°
Boiling Point: 579.2°C (rough estimate)
Safety: Poison by ingestion. Moderately toxic by intraperitoneal route. Human mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
PSA: 181.06000
LogP: 2.87670
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    1H-Pyrrole-2-carboxamide,N-[5-[[(3-amino-3-iminopropyl)amino]carbonyl]-1-methyl-1H-pyrrol-3-yl]-4-[[[4-(formylamino)-1-methyl-1H-pyrrol-2-yl]carbonyl]amino]-1-methyl- Application:Organic Chemicals

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Chemistry

Molecule structure of Stallimycin (CAS NO.636-47-5) :

IUPAC Name: N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carboxamide 
Molecular Weight: 481.50768 g/mol
Molecular Formula: C22H27N9O4 
Density: 1.45 g/cm3
Index of Refraction: 1.69
Molar Refractivity: 127.05 cm3
Molar Volume: 332 cm3
Polarizability: 50.36×10-24 cm3
Surface Tension: 62.9 dyne/cm
XLogP3-AA: -1.8
H-Bond Donor: 6
H-Bond Acceptor: 6
Rotatable Bond Count: 9
Tautomer Count: 16
Exact Mass: 481.2186
MonoIsotopic Mass: 481.2186
Topological Polar Surface Area: 181
Heavy Atom Count: 35
Complexity: 825
Canonical SMILES: CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCC(=N)N)C)C)NC=O
InChI: InChI=1S/C22H27N9O4/c1-29-9-13(26-12-32)6-17(29)21(34)28-15-8-18(31(3)11-15)22(35)27-14-7-16(30(2)10-14)20(33)25-5-4-19(23)24/h6-12H,4-5H2,1-3H3,(H3,23,24)(H,25,33)(H,26,32)(H,27,35)(H,28,34)
InChIKey of Stallimycin (CAS NO.636-47-5) : UPBAOYRENQEPJO-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

dni-omi 25 mg/L

     JMCMAR    Journal of Medicinal Chemistry. 23 (1980),1144.
2.    

oms-hmn:fbr 100 mg/L

     GICTAL    Giornale Italiano di Chemioterapia. Italian Journal of Chemotherapy. 30 (1983),39.
3.    

ipr-mus LD50:500 mg/kg

     85FZAT    Index of Antibiotics from Actinomycetes Umezawa, H., et al., eds.,Tokyo, Japan.: University of Tokyo Press,1967,258.
4.    

orl-bwd LD50:72 mg/kg

     AECTCV    Archives of Environmental Contamination and Toxicology. 12 (1983),355.

Safety Profile

Poison by ingestion. Moderately toxic by intraperitoneal route. Human mutation data reported. When heated to decomposition it emits toxic fumes of NOx.

Specification

 Stallimycin (CAS NO.636-47-5) is also called BRN 0468437 ; DST-A ; Distamicina A ; Distamycin 3 ; Estalimicina ; FI 6426 ; Herperetin ; N''-(2-Amidinoethyl)-4-formamido-1,1',1''-trimethyl-N-4':N'-4''-ter-(2-pyrrolcarboxamid) ; NSC 150528 ; NSC 82150 ; Stallimicina ; Stallimycine ; Stallimycinum ; UNII-80O63P88IS ; (N,4':N',4''-Terpyrrole)-2-carboxamide, N''-(2-
amidinoethyl)-4-formamido-1,1',1''-trimethyl- ; 1H-Pyrrole-2-carboxamide, N-(5-(((3-amino-3-iminopropyl)amino)carbonyl)-1-methyl-1H-pyrrol-3-yl)-4-(((4-(formylamino)-1-methyl-1H-pyrrol-2-yl)carbonyl)amino)-1-methyl- (9CI) .