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Rhodirubin A
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Name

Rhodirubin A

 EINECS N/A
CAS No. 64253-73-2 Density 1.46g/cm3
PSA N/A LogP N/A
Solubility N/A Melting Point N/A
Formula C42H55 N O16 Boiling Point 925.2°Cat760mmHg
Molecular Weight 829.98 Flash Point 513.3°C
Transport Information N/A Appearance N/A
Safety Poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx. Risk Codes N/A
Molecular Structure Molecular Structure of 64253-73-2 (methyl (1R,2R,4S)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-4-O-{2,6-dideoxy-4-O-[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-alpha-L-lyxo-hexopyranosyl}-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydro) Hazard Symbols N/A
Synonyms

1-Naphthacenecarboxylicacid,2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10-tetrahydroxy-6,11-dioxo-4-[[2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-[[2S-(2a,5b,6b)]-tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]-a-L-lyxo-hexopyranosyl]-3-(dimethylamino)-a-L-lyxo-hexopyranosyl]oxy]-,methyl ester, [1R-(1a,2b,4b)]-; Rhodirubin A

 

Rhodirubin A Chemical Properties

Molecule structure of Rhodirubin A (CAS NO.64253-73-2):

IUPAC Name: Methyl(1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-5-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate 
Molecular Weight: 829.8832 g/mol
Molecular Formula: C42H55NO16 
Density: 1.46 g/cm3 
Boiling Point: 925.2 °C at 760 mmHg 
Flash Point: 513.3 °C
Index of Refraction: 1.643
Molar Refractivity: 205.47 cm3
Molar Volume: 567.5 cm3
Polarizability: 81.45×10-24 cm3
Surface Tension: 75.9 dyne/cm 
Enthalpy of Vaporization: 140.97 kJ/mol
XLogP3-AA: 4
H-Bond Donor: 6
H-Bond Acceptor: 17
Rotatable Bond Count: 10
Tautomer Count: 237
Exact Mass: 829.352085
MonoIsotopic Mass: 829.352085
Topological Polar Surface Area: 240
Heavy Atom Count: 59 
Complexity: 1520
Defined Atom StereoCenter Count: 14
Canonical SMILES: CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C=CC(=C4C3=O)O)O)OC5CC(C(C
(O5)C)OC6CC(C(C(O6)C)OC7CCC(C(O7)C)O)O)N(C)C)O
Isomeric SMILES: CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C=CC(=C4C3=O)O)
O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7CC[C@@H]([C@@H](O7)C)O)O)N(C)C)O
InChI: InChI=1S/C42H55NO16/c1-8-42(52)16-27(31-20(35(42)41(51)53-7)13-21-32(37(31)49)38(50)34-25(46)10-9-24(45)33(34)36(21)48)57-29-14-22(43(5)6)39(18(3)55-29)59-30-15-26(47)40(19(4)56-30)58-28-12-11-23(44)17(2)54-28/h9-10,13,17-19,22-23,26-30,35,39-40,44-47,49,52H,8,11-12,14-16H2,1-7H3/t17-,18-,19-,22-,23-,26-,27-,28-,29-,30-,35-,39+,40+,42+/m0/s1
InChIKey of Rhodirubin A (CAS NO.64253-73-2): WGXOAYYFWFRVSV-JEGHDPRDSA-N

Rhodirubin A Toxicity Data With Reference

1.    

dni-mus:leu 350 nmol/L

     JANTAJ    Journal of Antibiotics. 34 (1981),1596.
2.    

oms-mus:leu 43 nmol/L

     JANTAJ    Journal of Antibiotics. 34 (1981),1596.
3.    

ipr-mus LD50:7500 µg/kg

     JANTAJ    Journal of Antibiotics. 30 (1977),616.

Rhodirubin A Safety Profile

Poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.

Rhodirubin A Specification

 Rhodirubin A (CAS NO.64253-73-2) is also named as 1-Hydroxy-MA-144-N1 ; MA144 N2 ; 1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10-tetrahydroxy-6,11-dioxo-4-((2,3,6-trideoxy-4-0-(2,6-dideoxy-4-O-((2S-(2-alpha,5-beta,6-beta))-tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl)oxy)-, methyl ester, (1R-(1-alpha,2-beta,4-beta))- .

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