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Basic Information
CAS No.: 4564-87-8
Name: carbomycin
Article Data: 2
Molecular Structure:
Molecular Structure of 4564-87-8 (carbomycin)
Formula: C42H67 N O16
Molecular Weight: 841.991
Synonyms: Carbomycin A(8CI); 4,17-Dioxabicyclo[14.1.0]heptadecane, leucomycin V deriv.; Carbomycin;Deltamycin A4; M 4209; Magnamycin; Magnamycin A; NSC 51001; NSC 55924
Density: 1.24g/cm3
Melting Point: 214°
Boiling Point: 892.2°Cat760mmHg
Flash Point: 493.4°C
Safety: Poison by subcutaneous route. Moderately toxic by intravenous and intramuscular routes. When heated to decomposition it emits toxic fumes of NOx.
PSA: 215.42000
LogP: 2.43280
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Chemistry

Molecule structure of Carbomycin (CAS NO.4564-87-8) :

IUPAC Name: [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(3R,7R,8S,9S,10R,12R,14E)-7-acetyloxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl]3-methylbutanoate 
Molecular Weight: 841.97848 g/mol
Molecular Formula: C42H67NO16 
Density: 1.24 g/cm3 
Boiling Point: 892.2 °C at 760 mmHg 
Flash Point: 493.4 °C
Index of Refraction: 1.535
Molar Refractivity: 211.32 cm3
Molar Volume: 678.3 cm3
Polarizability: 83.77×10-24 cm3
Surface Tension: 51.4 dyne/cm 
Enthalpy of Vaporization: 147.28 kJ/mol
XLogP3-AA: 1.8
H-Bond Donor: 2
H-Bond Acceptor: 17
Rotatable Bond Count: 14
Tautomer Count: 4
Exact Mass: 841.445985
MonoIsotopic Mass: 841.445985
Topological Polar Surface Area: 215
Heavy Atom Count: 59
Complexity: 1470
Defined Atom StereoCenter Count: 15
Undefined Atom StereoCenter Count: 2
Defined Bond StereoCenter Count: 1
Covalently-Bonded Unit Count: 1
Canonical SMILES: CC1CC(C(C(C(CC(=O)OC(CC2C(O2)C=CC1=O)C)OC(=O)C)OC)OC3C(C(C(C(O3)C)OC4CC(C(C(O4)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O
Isomeric SMILES: C[C@@H]1C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O[C@@H](CC2C(O2)/C=C/C1=O)C)OC(=O)C)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C)O[C@H]4C[C@@]([C@H]([C@@
H](O4)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O
InChI: InChI=1S/C42H67NO16/c1-21(2)16-32(47)57-40-25(6)53-34(20-42(40,8)50)58-37-24(5)54-41(36(49)35(37)43(9)10)59-38-27(14-15-44)17-22(3)28(46)12-13-29-30(56-29)18-23(4)52-33(48)19-31(39(38)51-11)55-26(7)45/h12-13,15,21-25,27,29-31,34-41,49-50H,14,16-20H2,1-11H3/b13-12+/t22-,23-,24-,25+,27+,29?,30?,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1
InChIKey: FQVHOULQCKDUCY-JXCZFYCESA-N

Toxicity Data With Reference

1.    

scu-mus LD50:295 mg/kg

     ANTCAO    Antibiotics and Chemotherapy. 3 (1953),55.
2.    

ivn-mus LD50:550 mg/kg

     MEIEDD    Merck Index. 10 (1983),250.
3.    

ims-mus LD50:1000 mg/kg

     ANTCAO    Antibiotics and Chemotherapy. 3 (1953),55.
4.    

ivn-rbt LD50:700 mg/kg

     ANTCAO    Antibiotics and Chemotherapy. 3 (1953),55.

Safety Profile

Poison by subcutaneous route. Moderately toxic by intravenous and intramuscular routes. When heated to decomposition it emits toxic fumes of NOx.

Specification

 Carbomycin (CAS NO.4564-87-8) is also called Carbomycin A ; Carbomycin [INN] ; AI3-50160 ; Carbomicina ; Carbomicina [INN-Spanish] ; Carbomycin acetate ; Carbomycine ; Carbomycine [INN-French] ; Carbomycinum ; Carbomycinum [INN-Latin] ; Deltamycin A4 ; GS MAI 5201 52 3 ; GS-MAI 5201-52-3 ; Leucomycin V, 9-deoxy-12,13-epoxy-12,13-dihydro-9-oxo-, 3-acetate ; M-4209 ; Magnamycin ; Magnamycin (VAN) ; Magnamycin A ; NSC 51001 . Carbomycin (CAS NO.4564-87-8) is moderate toxic. It will produce toxic nitrogen oxide fumes when buring. So the storage environment should be ventilate, low-temperature and dry.