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Dis-nogalamycinic acid
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Name

Dis-nogalamycinic acid

 EINECS N/A
CAS No. 64267-45-4 Density 1.54g/cm3
PSA N/A LogP N/A
Solubility N/A Melting Point N/A
Formula C38H47 N O16 Boiling Point 938.5°C at 760 mmHg
Molecular Weight 773.86 Flash Point 521.4°C
Transport Information N/A Appearance N/A
Safety Mutation data reported. When heated to decomposition it emits toxic fumes of NOx. Risk Codes N/A
Molecular Structure Molecular Structure of 64267-45-4 ((2R,3S,4R,5R,6R,11S,13S,14R)-11-[(6-deoxy-3-C-methyl-2,3,4-tri-O-methyl-alpha-L-mannopyranosyl)oxy]-4-(dimethylamino)-3,5,8,10,13-pentahydroxy-6,13-dimethyl-9,16-dioxo-3,4,5,6,9,11,12,13,14,16-decahydro-2H-2,6-epoxytetraceno[1,2-b]oxocine-14-carboxylic ac) Hazard Symbols N/A
Synonyms

2,6-Epoxy-2H-naphthaceno[1,2-b]oxocin-14-carboxylicacid, 11-[(6-deoxy-3-C-methyl-2,3,4-tri-O-methyl-a-L-mannopyranosyl)oxy]-4-(dimethylamino)-3,4,5,6,9,11,12,13,14,16-decahydro-3,5,8,10,13-pentahydroxy-6,13-dimethyl-9,16-dioxo-,[2R-(2a,3b,4a,5b,6a,11b,13a,14a)]-; NSC 265449; Nogalamycinic acid

 

Dis-nogalamycinic acid Chemical Properties

Molecule structure of Dis-nogalamycinic acid (CAS NO.64267-45-4) :

Molecular Weight: 773.77688 g/mol
Molecular Formula: C38H47NO16 
Density: 1.54 g/cm3 
Boiling Point: 938.5 °C at 760 mmHg 
Flash Point: 521.4 °C
Index of Refraction: 1.667
Molar Refractivity: 187.02 cm3
Molar Volume: 502.2 cm3
Polarizability: 74.14*10-24 cm3
Surface Tension: 82.2 dyne/cm 
Enthalpy of Vaporization: 143.05 kJ/mol
XLogP3-AA: -1.6
H-Bond Donor: 6
H-Bond Acceptor: 17
Rotatable Bond Count: 7
Tautomer Count: 63
Exact Mass: 773.289484
MonoIsotopic Mass: 773.289484
Topological Polar Surface Area: 240
Heavy Atom Count: 55
Complexity: 1520
Defined Atom StereoCenter Count: 13 
Canonical SMILES: CC1C(C(C(C(O1)OC2CC(C(C3=C2C(=C4C(=C3)C(=O)C5=C6C(=CC(=C5C4=O)O)C7(C(C(C
(C(O6)O7)O)N(C)C)O)C)O)C(=O)O)(C)O)OC)(C)OC)OC
Isomeric SMILES: C[C@H]1[C@@H]([C@@]([C@H]([C@@H](O1)O[C@H]2C[C@]([C@@H](C3=C2C(=C4C(=C3)C(=O)C5=C6C(=CC(=C5C4=O)O)[C@@]7([C@@H]([C@H]([C@@H]([C@H](O6)O7)O)N(C)
C)O)C)O)C(=O)O)(C)O)OC)(C)OC)OC
InChI: InChI=1S/C38H47NO16/c1-13-31(49-7)38(4,51-9)32(50-8)35(52-13)53-18-12-36(2,48)23(33(46)47)14-10-15-20(26(42)19(14)18)27(43)21-17(40)11-16-29(22(21)25(15)41)54-34-28(44)24(39(5)6)30(45)37(16,3)55-34/h10-11,13,18,23-24,28,30-32,34-35,40,42,44-45,48H,12H2,1-9H3,(H,46,47)/t13-,18-,23-,24-,28-,30+,31-,32-,34+,35-,36-,37+,38+/m0/s1
InChIKey of Dis-nogalamycinic acid (CAS NO.64267-45-4) : HPSWLXWDFWBBLR-YFICQLNDSA-N

Dis-nogalamycinic acid Toxicity Data With Reference

1.    

dnd-mam:lym 12 µmol/L

     CBINA8    Chemico-Biological Interactions. 36 (1981),1.
2.    

oms-mam:lym 12 µmol/L

     CBINA8    Chemico-Biological Interactions. 36 (1981),1.

Dis-nogalamycinic acid Safety Profile

Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.

Dis-nogalamycinic acid Specification

 Dis-nogalamycinic acid (CAS NO.64267-45-4) is also called 2,6-Epoxy-2H-naphthaceno(1,2-b)oxocin-14-carboxylic acid, 11-((6-deoxy-3-C-methyl-2,3,4-tri-O-methyl-alph-L-mannopyranosyl)oxy)-4-(dimethylamino)-3,4,5,6,9,11,12,13,14,16-decahydro-3,5,8,10,13-pentahydroxy-6,13-dimethyl-9,16-dioxo-, (2R-(2alpha,3beta,4alph,5beta,6alpha,11beta,13alpha,14alpha))- ; 2,6-Epoxy-2H-naphthaceno(1,2-b)oxocin-14-carboxylic acid, 3,4,5,6,9,11,12,13,14,16-decahydro-11-((6-deoxy-3-C-methyl-2,3,4-tri-O-methyl-alpha-L-mannopyranosyl)oxy)-4-(dimethylamino)-3,5,8,10,13-pentahydroxy-6,13-dimethyl-9,16-dioxo-, (2-alpha,3-beta,4-alpha,5-beta,6-alpha,11-beta,13-alpha,14-alpha)-(+)- .

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