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Rhodirubin B
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Name

Rhodirubin B

 EINECS N/A
CAS No. 64502-82-5 Density 1.42g/cm3
PSA N/A LogP N/A
Solubility N/A Melting Point N/A
Formula C42H55 N O15 Boiling Point 889°Cat760mmHg
Molecular Weight 813.98 Flash Point 491.4°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 64502-82-5 (1-Naphthacenecarboxylicacid,2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10-tetrahydroxy-6,11-dioxo-4-[[2,3,6-trideoxy-3-(dimethylamino)-4-O-[(2S,5S,6S)-tetrahydro-6-methyl-5-[[(2S,5S,6S)-tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]oxy]-2H-pyran-2-yl]-a-L-lyxo-he) 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-3-(dimethylamino)-4-O-[[2S-[2a,5b(2R*,5R*,6R*),6b]]-tetrahydro-6-methyl-5-[(tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)oxy]-2H-pyran-2-yl]-a-L-lyxo-hexopyranosyl]oxy]-,methyl ester, [1R-(1a,2b,4b)]-; Rhodirubin B

 

Rhodirubin B Chemical Properties

Molecule structure of Rhodirubin B (CAS NO.64502-82-5):

IUPAC Name: Methyl(1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,5S,6S)-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: 813.8838 g/mol
Molecular Formula: C42H55NO15 
Density: 1.42 g/cm3 
Boiling Point: 889 °C at 760 mmHg 
Flash Point: 491.4 °C
Index of Refraction: 1.634
Molar Refractivity: 203.96 cm3
Molar Volume: 569.8 cm3
Polarizability: 80.85×10-24 cm3
Surface Tension: 72.1 dyne/cm
Enthalpy of Vaporization: 135.37 kJ/mol
Vapour Pressure: 6.5E-34 mmHg at 25 °C
XLogP3-AA: 5
H-Bond Donor: 5
H-Bond Acceptor: 16
Rotatable Bond Count: 10
Tautomer Count: 237
Exact Mass: 813.35717
MonoIsotopic Mass: 813.35717
Topological Polar Surface Area: 220
Heavy Atom Count: 58
Complexity: 1480
Defined Atom StereoCenter Count: 13
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)OC6CCC(C(O6)C)OC7CCC(C(O7)C)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]6CC[C@@H]([C@@H](O6)C)O[C@H]7CC[C@@H]([C@@H](O7)C)O)N(C)C)O
InChI: InChI=1S/C42H55NO15/c1-8-42(51)17-28(32-21(36(42)41(50)52-7)15-22-33(38(32)48)39(49)35-26(46)10-9-25(45)34(35)37(22)47)57-31-16-23(43(5)6)40(20(4)55-31)58-30-14-12-27(19(3)54-30)56-29-13-11-24(44)18(2)53-29/h9-10,15,18-20,23-24,27-31,36,40,44-46,48,51H,8,11-14,16-17H2,1-7H3/t18-,19-,20-,23-,24-,27-,28-,29-,30-,31-,36-,40+,42+/m0/s1
InChIKey of Rhodirubin B (CAS NO.64502-82-5): VGXIKBCXEHBHIQ-DBKSDKBWSA-N

Rhodirubin B Toxicity Data With Reference

1.    

dni-mus:leu 370 nmol/L

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

oms-mus:leu 55 nmol/L

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

ipr-mus LD50:10 mg/kg

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

Rhodirubin B Safety Profile

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

Rhodirubin B Specification

 Rhodirubin B (CAS NO.64502-82-5) is also named as 1-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-4-((2,3,6-trideoxy-3-(dimethylamino)-4-O-((2S-(2-alpha,5-beta(2R*,5R*,6R*),6-beta))-tetrahydro-6-methyl-5-((tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)oxy)-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)oxy)-, methyl ester, (1R-(1-alpha,2-beta,4-beta))- .

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